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EC number: 949-820-9 | CAS number: -
Environmental fate & pathways
Biodegradation in water and sediment: simulation tests
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Link to relevant study record(s)
- Endpoint:
- biodegradation in water: sediment simulation testing
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under ‘attached background material section’ for QPRF including domain evaluation.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ is a UVCB constituting of 2-6% glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the degradation half-life values in sediment were estimated for the individual substances representative of the major components, using level III fugacity model (EQC Default) of EPI SuiteTM.
- GLP compliance:
- no
- Key result
- Compartment:
- sediment
- DT50:
- ca. 77.9 - ca. 541.7 d
- Remarks on result:
- other: (using Level III Fugacity Model (EQC Default) from EPI SuiteTM v.4.11)
- Transformation products:
- no
- Conclusions:
- Using the EQC default assumptions in Level III Fugacity Model, the degradation half-life in sediment values for the constituents were predicted to range from 77.9 to 541.7 days.
- Executive summary:
The degradation half-life in sediment value for the test substance,‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’, was estimated using the Level III Fugacity Model (EQC Default) (EPI Suite v4.11). Since the test substance is a UVCB constituting of 2-6% glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the degradation half-life values in sediment were estimated for the individual substances representative of the major components. SMILES codes were used as the input parameter for the degradation half-life predictions. Using the EQC default assumptions in Level III Fugacity Model, the degradation half-life in sediment values for the constituents were predicted to range from 77.9 to 541.7 days (US EPA, 2019). On comparing the domain descriptors, all fifteen (15) constituents were found to meet the structural fragments and calculated ratings domain criteria, however two (2) out of the fifteen (15) constituents did not meet the MW cut offs criteria as defined in the BIOWIN user guide of EPISuite, whose results are used for extrapolating the half-lives. Therefore, the predictions are considered to be accurate with medium uncertainty or reliable with moderate confidence. Overall, considering the range of sediment half-life values for the constituents, the test substance is not expected to be biodegradable in sediment and fulfils the P and vP criteria according to the REACH Technical Guidance Document Chapter R.11 (Table R.11—1) as well as in Section 1 of Annex XIII to the REACH Regulation.
- Endpoint:
- biodegradation in water: simulation testing on ultimate degradation in surface water
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under ‘attached background material section’ for QPRF including domain evaluation.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ is a UVCB constituting of 2-6% glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plan sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the degradation half-life values in water were estimated for the individual substances representative of the major components using level III fugacity model (EQC Default) of EPI SuiteTM.
- GLP compliance:
- no
- Key result
- Compartment:
- water
- DT50:
- ca. 8.7 - ca. 60 d
- Remarks on result:
- other: (using Level III Fugacity Model: (EQC Default) of EPI Suite TM v.4.11)
- Transformation products:
- no
Referenceopen allclose all
Results
Category name of constituents |
Constituent name# |
BIOWIN3 model calculated ratings |
Fugacity model |
Domain evaluation |
Glycerides, vegetable-oil |
Trioctanoin |
3.4746 |
77.9 |
ID - MW, structural fragments, calculated ratings |
Tristearin |
2.5447 |
337.5 |
OD - MW, ID - structural fragments and calculated ratings |
|
Triolein |
2.5581 |
337.5 |
OD - MW, ID - structural fragments and calculated ratings |
|
Glycerides, vegetable-oil, mono- and di- |
Glycerol 1,3-dilaurate* |
3.227 |
135.0 |
ID - MW, structural fragments, calculated ratings |
Glycerol monolaurate* |
3.3513 |
77.9 |
ID - MW, structural fragments, calculated ratings |
|
Fatty acids, vegetable-oil |
Lauric acid* |
3.4194 |
77.9 |
ID - MW, structural fragments, calculated ratings |
Fatty acids, vegetable-oil, Me esters |
Methyl caprylate |
3.288 |
77.9 |
ID - MW, structural fragments, calculated ratings |
Methyl stearate |
2.978 |
135.0 |
ID - MW, structural fragments, calculated ratings |
|
Methyl oleate |
2.9825 |
135.0 |
ID - MW, structural fragments, calculated ratings |
|
Squalene |
Squalene |
2.2915 |
337.5 |
ID - MW and calculated ratings, no structural fragments in BIOWIN model results |
Vitamin E |
alpha-tocopherol* |
1.8399 |
541.7 |
ID - MW, structural fragments, calculated ratings |
Plant sterols and plant sterol esters (which will hydrolyse to plan sterols) |
beta-sitosterol (as sterol)* |
2.0184 |
541.7 |
ID - MW, structural fragments, calculated ratings |
beta-sitosterol (as sterol ester)* |
2.0184 |
541.7 |
ID - MW, structural fragments, calculated ratings |
|
Long chain hydrocarbons (C27 and C33 or C34) |
2,6,10,15,19,23‐hexamethyltetracosane |
2.2648 |
337.5 |
ID - MW and calculated ratings, no structural fragments in BIOWIN model results |
Heptane |
Heptane |
3.2761 |
77.9 |
ID - MW, structural fragments, calculated ratings |
#Representative structures for each category of constituents has been considered for the QSAR modelling
*constituents with ionic functional groups
MW: molecular weight; ID: in domain; OD: out domain
| SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC | |||
| CHEM : | |||
| MOL FOR: C27 H50 O6 | MW | ||
| MOL WT : 470.70 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Hours-Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.3253 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1742 | 0.5225 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2241 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.3713 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 5.5311 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 4.0795 | 12.2385 | |||
| MolWt| * | Molecular Weight Parameter | | -6.6839 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 1.0000 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.8950 | ID | 3 | 26 |
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1402 | 0.4206 | ID | 4 | 25 |
| MolWt| * | Molecular Weight Parameter | | -1.0402 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.4746 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.8072 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.2290 | 0.6869 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6791 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.6627 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.2319 | 0.6957 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 20 | -CH2- [linear] | 0.0255 | 0.5106 | |||
| Frag | 1 | -CH- [linear] | -0.0649 | -0.0649 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7423 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 1.0733 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 1.5833 | 4.7498 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 20 | -CH2- [linear] | 0.2345 | 4.6900 | |||
| Frag | 1 | -CH- [linear] | -0.2977 | -0.2977 | |||
| MolWt| * | Molecular Weight Parameter | | -8.1430 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9666 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.9532 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1719 | 0.5156 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 20 | -CH2- [linear] | 0.0260 | 0.5198 | |||
| Frag | 1 | -CH- [linear] | -0.1659 | -0.1659 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.5137 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : O=C(CCCCCCCCCCCCCCCCC)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC | |||
| CCCCC | |||
| CHEM : | |||
| MOL FOR: C57 H110 O6 | MW | ||
| MOL WT : 891.51 | OD | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: NO | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.3253 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1742 | 0.5225 | |||
| MolWt| * | Molecular Weight Parameter | | -0.4244 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.1710 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 5.5311 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 4.0795 | 12.2385 | |||
| MolWt| * | Molecular Weight Parameter | |-12.6594 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9997 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.8950 | ID | 3 | 26 |
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1402 | 0.4206 | ID | 4 | 25 |
| MolWt| * | Molecular Weight Parameter | | -1.9701 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.5447 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.8072 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.2290 | 0.6869 | |||
| MolWt| * | Molecular Weight Parameter | | -1.2862 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.0556 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.2319 | 0.6957 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 50 | -CH2- [linear] | 0.0255 | 1.2765 | |||
| Frag | 1 | -CH- [linear] | -0.0649 | -0.0649 | |||
| MolWt| * | Molecular Weight Parameter | | -1.4059 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 1.1756 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 1.5833 | 4.7498 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 50 | -CH2- [linear] | 0.2345 | 11.7250 | |||
| Frag | 1 | -CH- [linear] | -0.2977 | -0.2977 | |||
| MolWt| * | Molecular Weight Parameter | |-15.4231 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9578 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.9532 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1719 | 0.5156 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 50 | -CH2- [linear] | 0.0260 | 1.2995 | |||
| Frag | 1 | -CH- [linear] | -0.1659 | -0.1659 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 1.2934 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : O=C(OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=C | |||
| CCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C57 H104 O6 | MW | ||
| MOL WT : 885.46 | OD | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: NO | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.3253 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1742 | 0.5225 | |||
| MolWt| * | Molecular Weight Parameter | | -0.4215 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.1738 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 5.5311 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 4.0795 | 12.2385 | |||
| MolWt| * | Molecular Weight Parameter | |-12.5735 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9997 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.8950 | ID | 3 | 26 |
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1402 | 0.4206 | ID | 4 | 25 |
| MolWt| * | Molecular Weight Parameter | | -1.9568 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.5581 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.8072 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.2290 | 0.6869 | |||
| MolWt| * | Molecular Weight Parameter | | -1.2775 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.0643 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.2319 | 0.6957 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 44 | -CH2- [linear] | 0.0255 | 1.1233 | |||
| Frag | 1 | -CH- [linear] | -0.0649 | -0.0649 | |||
| Frag | 6 | -C=CH [alkenyl hydrogen] | -0.0058 | -0.0350 | |||
| MolWt| * | Molecular Weight Parameter | | -1.3964 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.9970 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 1.5833 | 4.7498 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 44 | -CH2- [linear] | 0.2345 | 10.3180 | |||
| Frag | 1 | -CH- [linear] | -0.2977 | -0.2977 | |||
| Frag | 6 | -C=CH [alkenyl hydrogen] | -0.0921 | -0.5528 | |||
| MolWt| * | Molecular Weight Parameter | |-15.3185 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.7801 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.9532 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1719 | 0.5156 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 44 | -CH2- [linear] | 0.0260 | 1.1436 | |||
| Frag | 1 | -CH- [linear] | -0.1659 | -0.1659 | |||
| Frag | 6 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.4411 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.6963 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C27 H52 O5 | MW | ||
| MOL WT : 456.71 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Hours-Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.2169 | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1587 | 0.1587 | |||
| Frag | 2 | Ester [-C(=O)-O-C] | 0.1742 | 0.3484 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2174 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.2541 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 3.6874 | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 1.1178 | 1.1178 | |||
| Frag | 2 | Ester [-C(=O)-O-C] | 4.0795 | 8.1590 | |||
| MolWt| * | Molecular Weight Parameter | | -6.4853 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9999 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.5967 | ID | 3 | 26 |
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1600 | 0.1600 | ID | 4 | 18 |
| Frag | 2 | Ester [-C(=O)-O-C] | 0.1402 | 0.2804 | ID | 4 | 25 |
| MolWt| * | Molecular Weight Parameter | | -1.0093 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.2270 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.5381 | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1294 | 0.1294 | |||
| Frag | 2 | Ester [-C(=O)-O-C] | 0.2290 | 0.4579 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6589 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.3143 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1359 | 0.1359 | |||
| Frag | 2 | Ester [-C(=O)-O-C] | 0.2319 | 0.4638 | |||
| Frag | 2 | Methyl [-CH3] | 0.0399 | 0.0799 | |||
| Frag | 22 | -CH2- [linear] | 0.0255 | 0.5617 | |||
| Frag | 1 | -CH- [linear] | -0.0649 | -0.0649 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7202 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 1.0105 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.7145 | 0.7145 | |||
| Frag | 2 | Ester [-C(=O)-O-C] | 1.5833 | 3.1665 | |||
| Frag | 2 | Methyl [-CH3] | 0.2351 | 0.4702 | |||
| Frag | 22 | -CH2- [linear] | 0.2345 | 5.1590 | |||
| Frag | 1 | -CH- [linear] | -0.2977 | -0.2977 | |||
| MolWt| * | Molecular Weight Parameter | | -7.9011 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9514 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 2 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.6355 | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1328 | 0.1328 | |||
| Frag | 2 | Ester [-C(=O)-O-C] | 0.1719 | 0.3437 | |||
| Frag | 2 | Methyl [-CH3] | -0.0796 | -0.1591 | |||
| Frag | 22 | -CH2- [linear] | 0.0260 | 0.5718 | |||
| Frag | 1 | -CH- [linear] | -0.1659 | -0.1659 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.9239 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CCCCCCCCCCCC(=O)OCC(O)CO | |||
| CHEM : | |||
| MOL FOR: C15 H30 O4 | MW | ||
| MOL WT : 274.40 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084 | |||
| Frag | 2 | Aliphatic alcohol [-OH] | 0.1587 | 0.3175 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.1742 | 0.1742 | |||
| MolWt| * | Molecular Weight Parameter | | -0.1306 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.2170 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 2 | Aliphatic alcohol [-OH] | 1.1178 | 2.2356 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 4.0795 | 4.0795 | |||
| MolWt| * | Molecular Weight Parameter | | -3.8965 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9993 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | 26 |
| Frag | 2 | Aliphatic alcohol [-OH] | 0.1600 | 0.3199 | ID | 4 | 18 |
| Frag | 1 | Ester [-C(=O)-O-C] | 0.1402 | 0.1402 | ID | 4 | 25 |
| MolWt| * | Molecular Weight Parameter | | -0.6064 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.3513 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691 | |||
| Frag | 2 | Aliphatic alcohol [-OH] | 0.1294 | 0.2589 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.2290 | 0.2290 | |||
| MolWt| * | Molecular Weight Parameter | | -0.3959 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.2088 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 2 | Aliphatic alcohol [-OH] | 0.1359 | 0.2718 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.2319 | 0.2319 | |||
| Frag | 1 | Methyl [-CH3] | 0.0399 | 0.0399 | |||
| Frag | 12 | -CH2- [linear] | 0.0255 | 0.3064 | |||
| Frag | 1 | -CH- [linear] | -0.0649 | -0.0649 | |||
| MolWt| * | Molecular Weight Parameter | | -0.4327 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.9067 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 2 | Aliphatic alcohol [-OH] | 0.7145 | 1.4289 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 1.5833 | 1.5833 | |||
| Frag | 1 | Methyl [-CH3] | 0.2351 | 0.2351 | |||
| Frag | 12 | -CH2- [linear] | 0.2345 | 2.8140 | |||
| Frag | 1 | -CH- [linear] | -0.2977 | -0.2977 | |||
| MolWt| * | Molecular Weight Parameter | | -4.7472 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9358 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177 | |||
| Frag | 2 | Aliphatic alcohol [-OH] | 0.1328 | 0.2655 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.1719 | 0.1719 | |||
| Frag | 1 | Methyl [-CH3] | -0.0796 | -0.0796 | |||
| Frag | 12 | -CH2- [linear] | 0.0260 | 0.3119 | |||
| Frag | 1 | -CH- [linear] | -0.1659 | -0.1659 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 1.0222 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CCCCCCCCCCCC(=O)O | |||
| CHEM : | |||
| MOL FOR: C12 H24 O2 | MW | ||
| MOL WT : 200.32 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084 | |||
| Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.0727 | 0.0727 | |||
| MolWt| * | Molecular Weight Parameter | | -0.0954 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 0.8333 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.6431 | 0.6431 | |||
| MolWt| * | Molecular Weight Parameter | | -2.8446 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9341 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | 26 |
| Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3646 | 0.3646 | ID | 1 | 10 |
| MolWt| * | Molecular Weight Parameter | | -0.4427 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.4194 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691 | |||
| Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3856 | 0.3856 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2890 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.2134 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3161 | 0.3161 | |||
| Frag | 1 | Methyl [-CH3] | 0.0399 | 0.0399 | |||
| Frag | 10 | -CH2- [linear] | 0.0255 | 0.2553 | |||
| MolWt| * | Molecular Weight Parameter | | -0.3159 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.8498 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic acid [-C(=O)-OH] | 2.0894 | 2.0894 | |||
| Frag | 1 | Methyl [-CH3] | 0.2351 | 0.2351 | |||
| Frag | 10 | -CH2- [linear] | 0.2345 | 2.3450 | |||
| MolWt| * | Molecular Weight Parameter | | -3.4656 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9461 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177 | |||
| Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.1868 | 0.1868 | |||
| Frag | 1 | Methyl [-CH3] | -0.0796 | -0.0796 | |||
| Frag | 10 | -CH2- [linear] | 0.0260 | 0.2599 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.8855 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CCCCCCCC(=O)OC | |||
| CHEM : | |||
| MOL FOR: C9 H18 O2 | MW | ||
| MOL WT : 158.24 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.1742 | 0.1742 | |||
| MolWt| * | Molecular Weight Parameter | | -0.0753 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 0.9548 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 4.0795 | 4.0795 | |||
| MolWt| * | Molecular Weight Parameter | | -2.2470 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9988 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | 26 |
| Frag | 1 | Ester [-C(=O)-O-C] | 0.1402 | 0.1402 | ID | 4 | 25 |
| MolWt| * | Molecular Weight Parameter | | -0.3497 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.2880 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.2290 | 0.2290 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2283 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.1175 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.2319 | 0.2319 | |||
| Frag | 2 | Methyl [-CH3] | 0.0399 | 0.0799 | |||
| Frag | 6 | -CH2- [linear] | 0.0255 | 0.1532 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2495 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.7698 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 1.5833 | 1.5833 | |||
| Frag | 2 | Methyl [-CH3] | 0.2351 | 0.4702 | |||
| Frag | 6 | -CH2- [linear] | 0.2345 | 1.4070 | |||
| MolWt| * | Molecular Weight Parameter | | -2.7376 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9157 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.1719 | 0.1719 | |||
| Frag | 2 | Methyl [-CH3] | -0.0796 | -0.1591 | |||
| Frag | 6 | -CH2- [linear] | 0.0260 | 0.1559 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.6870 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CCCCCCCCCCCCCCCCCC(=O)OC | |||
| CHEM : | |||
| MOL FOR: C19 H38 O2 | MW | ||
| MOL WT : 298.51 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.1742 | 0.1742 | |||
| MolWt| * | Molecular Weight Parameter | | -0.1421 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 0.8880 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 4.0795 | 4.0795 | |||
| MolWt| * | Molecular Weight Parameter | | -4.2389 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9909 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | 26 |
| Frag | 1 | Ester [-C(=O)-O-C] | 0.1402 | 0.1402 | ID | 4 | 25 |
| MolWt| * | Molecular Weight Parameter | | -0.6597 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.9780 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.2290 | 0.2290 | |||
| MolWt| * | Molecular Weight Parameter | | -0.4307 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.9151 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.2319 | 0.2319 | |||
| Frag | 2 | Methyl [-CH3] | 0.0399 | 0.0799 | |||
| Frag | 16 | -CH2- [linear] | 0.0255 | 0.4085 | |||
| MolWt| * | Molecular Weight Parameter | | -0.4708 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.8039 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 1.5833 | 1.5833 | |||
| Frag | 2 | Methyl [-CH3] | 0.2351 | 0.4702 | |||
| Frag | 16 | -CH2- [linear] | 0.2345 | 3.7520 | |||
| MolWt| * | Molecular Weight Parameter | | -5.1643 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9092 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.1719 | 0.1719 | |||
| Frag | 2 | Methyl [-CH3] | -0.0796 | -0.1591 | |||
| Frag | 16 | -CH2- [linear] | 0.0260 | 0.4158 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.9469 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CCCCCCCCC=CCCCCCCCC(=O)OC | |||
| CHEM : | |||
| MOL FOR: C19 H36 O2 | MW | ||
| MOL WT : 296.50 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.1742 | 0.1742 | |||
| MolWt| * | Molecular Weight Parameter | | -0.1412 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 0.8890 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 4.0795 | 4.0795 | |||
| MolWt| * | Molecular Weight Parameter | | -4.2103 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9912 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | 26 |
| Frag | 1 | Ester [-C(=O)-O-C] | 0.1402 | 0.1402 | ID | 4 | 25 |
| MolWt| * | Molecular Weight Parameter | | -0.6552 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.9825 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.2290 | 0.2290 | |||
| MolWt| * | Molecular Weight Parameter | | -0.4278 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.9180 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.2319 | 0.2319 | |||
| Frag | 2 | Methyl [-CH3] | 0.0399 | 0.0799 | |||
| Frag | 14 | -CH2- [linear] | 0.0255 | 0.3574 | |||
| Frag | 2 | -C=CH [alkenyl hydrogen] | -0.0058 | -0.0117 | |||
| MolWt| * | Molecular Weight Parameter | | -0.4676 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.7443 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 1.5833 | 1.5833 | |||
| Frag | 2 | Methyl [-CH3] | 0.2351 | 0.4702 | |||
| Frag | 14 | -CH2- [linear] | 0.2345 | 3.2830 | |||
| Frag | 2 | -C=CH [alkenyl hydrogen] | -0.0921 | -0.1843 | |||
| MolWt| * | Molecular Weight Parameter | | -5.1294 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.8436 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177 | |||
| Frag | 1 | Ester [-C(=O)-O-C] | 0.1719 | 0.1719 | |||
| Frag | 2 | Methyl [-CH3] | -0.0796 | -0.1591 | |||
| Frag | 14 | -CH2- [linear] | 0.0260 | 0.3639 | |||
| Frag | 2 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.1470 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.7479 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C | |||
| CHEM : | |||
| MOL FOR: C30 H50 | MW | ||
| MOL WT : 410.73 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months | |||
| Biowin4 (Primary Biodegradation Timeframe): Days-Weeks | |||
| Biowin5 (MITI Linear Model Prediction) : Not Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast | |||
| Ready Biodegradability Prediction: NO | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| MolWt| * | Molecular Weight Parameter | | -0.1955 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 0.5520 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| MolWt| * | Molecular Weight Parameter | | -5.8324 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.0561 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| MolWt| * | Molecular Weight Parameter | | -0.9077 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.2915 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| MolWt| * | Molecular Weight Parameter | | -0.5926 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.2551 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 8 | Methyl [-CH3] | 0.0399 | 0.3195 | |||
| Frag | 10 | -CH2- [linear] | 0.0255 | 0.2553 | |||
| Frag | 6 | -C=CH [alkenyl hydrogen] | -0.0058 | -0.0350 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6477 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.4465 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 8 | Methyl [-CH3] | 0.2351 | 1.8809 | |||
| Frag | 10 | -CH2- [linear] | 0.2345 | 2.3450 | |||
| Frag | 6 | -C=CH [alkenyl hydrogen] | -0.0921 | -0.5528 | |||
| MolWt| * | Molecular Weight Parameter | | -7.1057 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.1455 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 8 | Methyl [-CH3] | -0.0796 | -0.6366 | |||
| Frag | 10 | -CH2- [linear] | 0.0260 | 0.2599 | |||
| Frag | 6 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.4411 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.0183 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : Oc1cc2c(c(c1C)C)OC(CCCC(CCCC(CCCC(C)C)C)C)(C)CC2 | |||
| CHEM : | |||
| MOL FOR: C28 H48 O2 | MW | ||
| MOL WT : 416.69 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Months | |||
| Biowin4 (Primary Biodegradation Timeframe): Weeks | |||
| Biowin5 (MITI Linear Model Prediction) : Not Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast | |||
| Ready Biodegradability Prediction: NO | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aromatic alcohol [-OH] | 0.1158 | 0.1158 | |||
| Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.1839 | -0.1839 | |||
| Frag | 1 | Aromatic ether [-O-aromatic carbon] | 0.1319 | 0.1319 | |||
| Frag | 3 | Alkyl substituent on aromatic ring | 0.0547 | 0.1640 | |||
| MolWt| * | Molecular Weight Parameter | | -0.1984 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 0.7770 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aromatic alcohol [-OH] | 0.9086 | 0.9086 | |||
| Frag | 1 | Carbon with 4 single bonds & no hydrogens | -1.7232 | -1.7232 | |||
| Frag | 1 | Aromatic ether [-O-aromatic carbon] | 2.2483 | 2.2483 | |||
| Frag | 3 | Alkyl substituent on aromatic ring | 0.5771 | 1.7313 | |||
| MolWt| * | Molecular Weight Parameter | | -5.9170 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.5638 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 1 | Aromatic alcohol [-OH] | 0.0564 | 0.0564 | ID | 3 | 21 |
| Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2121 | -0.2121 | ID | 3 | 32 |
| Frag | 1 | Aromatic ether [-O-aromatic carbon] | -0.0581 | -0.0581 | ID | 1 | 11 |
| Frag | 3 | Alkyl substituent on aromatic ring | -0.0749 | -0.2246 | ID | 2 | 36 |
| MolWt| * | Molecular Weight Parameter | | -0.9208 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 1.8399 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aromatic alcohol [-OH] | 0.0397 | 0.0397 | |||
| Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.1534 | -0.1534 | |||
| Frag | 1 | Aromatic ether [-O-aromatic carbon] | 0.0771 | 0.0771 | |||
| Frag | 3 | Alkyl substituent on aromatic ring | -0.0685 | -0.2056 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6012 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.0043 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aromatic alcohol [-OH] | 0.0382 | 0.0382 | |||
| Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.1201 | -0.1201 | |||
| Frag | 1 | Aromatic ether [-O-aromatic carbon] | 0.0809 | 0.0809 | |||
| Frag | 2 | Aromatic-CH3 | 0.0079 | 0.0157 | |||
| Frag | 1 | Aromatic-CH2 | 0.0268 | 0.0268 | |||
| Frag | 1 | Aromatic-H | 0.0004 | 0.0004 | |||
| Frag | 5 | Methyl [-CH3] | 0.0399 | 0.1997 | |||
| Frag | 9 | -CH2- [linear] | 0.0255 | 0.2298 | |||
| Frag | 3 | -CH- [linear] | -0.0649 | -0.1947 | |||
| Frag | 1 | -CH2- [cyclic] | 0.0141 | 0.0141 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6571 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.1881 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aromatic alcohol [-OH] | 0.2723 | 0.2723 | |||
| Frag | 1 | Carbon with 4 single bonds & no hydrogens | -1.3969 | -1.3969 | |||
| Frag | 1 | Aromatic ether [-O-aromatic carbon] | 0.5183 | 0.5183 | |||
| Frag | 2 | Aromatic-CH3 | 0.0623 | 0.1246 | |||
| Frag | 1 | Aromatic-CH2 | -0.0366 | -0.0366 | |||
| Frag | 1 | Aromatic-H | 0.0342 | 0.0342 | |||
| Frag | 5 | Methyl [-CH3] | 0.2351 | 1.1755 | |||
| Frag | 9 | -CH2- [linear] | 0.2345 | 2.1105 | |||
| Frag | 3 | -CH- [linear] | -0.2977 | -0.8931 | |||
| Frag | 1 | -CH2- [cyclic] | 0.1206 | 0.1206 | |||
| MolWt| * | Molecular Weight Parameter | | -7.2088 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0288 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aromatic alcohol [-OH] | 0.0807 | 0.0807 | |||
| Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.3342 | -0.3342 | |||
| Frag | 1 | Aromatic ether [-O-aromatic carbon] | 0.1780 | 0.1780 | |||
| Frag | 3 | Alkyl substituent on aromatic ring | -0.1145 | -0.3434 | |||
| Frag | 2 | Aromatic-CH3 | -0.2573 | -0.5146 | |||
| Frag | 1 | Aromatic-CH2 | -0.0073 | -0.0073 | |||
| Frag | 1 | Aromatic-H | -0.0954 | -0.0954 | |||
| Frag | 5 | Methyl [-CH3] | -0.0796 | -0.3979 | |||
| Frag | 9 | -CH2- [linear] | 0.0260 | 0.2339 | |||
| Frag | 3 | -CH- [linear] | -0.1659 | -0.4976 | |||
| Frag | 1 | -CH2- [cyclic] | -0.1200 | -0.1200 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.9817 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4 | |||
| CHEM : | |||
| MOL FOR: C29 H50 O1 | MW | ||
| MOL WT : 414.72 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast | |||
| Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Months | |||
| Biowin4 (Primary Biodegradation Timeframe): Weeks | |||
| Biowin5 (MITI Linear Model Prediction) : Not Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast | |||
| Ready Biodegradability Prediction: NO | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1587 | 0.1587 | |||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1839 | -0.3679 | |||
| MolWt| * | Molecular Weight Parameter | | -0.1974 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 0.3410 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 1.1178 | 1.1178 | |||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -1.7232 | -3.4464 | |||
| MolWt| * | Molecular Weight Parameter | | -5.8890 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.0054 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1600 | 0.1600 | ID | 4 | 18 |
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2121 | -0.4242 | ID | 3 | 32 |
| MolWt| * | Molecular Weight Parameter | | -0.9165 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.0184 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1294 | 0.1294 | |||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1534 | -0.3069 | |||
| MolWt| * | Molecular Weight Parameter | | -0.5983 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.0720 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1359 | 0.1359 | |||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1201 | -0.2402 | |||
| Frag | 6 | Methyl [-CH3] | 0.0399 | 0.2396 | |||
| Frag | 3 | -CH2- [linear] | 0.0255 | 0.0766 | |||
| Frag | 3 | -CH- [linear] | -0.0649 | -0.1947 | |||
| Frag | 8 | -CH2- [cyclic] | 0.0141 | 0.1129 | |||
| Frag | 5 | -CH - [cyclic] | 0.0079 | 0.0395 | |||
| Frag | 1 | -C=CH [alkenyl hydrogen] | -0.0058 | -0.0058 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6540 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.0642 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.7145 | 0.7145 | |||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -1.3969 | -2.7937 | |||
| Frag | 6 | Methyl [-CH3] | 0.2351 | 1.4107 | |||
| Frag | 3 | -CH2- [linear] | 0.2345 | 0.7035 | |||
| Frag | 3 | -CH- [linear] | -0.2977 | -0.8931 | |||
| Frag | 8 | -CH2- [cyclic] | 0.1206 | 0.9646 | |||
| Frag | 5 | -CH - [cyclic] | 0.0294 | 0.1472 | |||
| Frag | 1 | -C=CH [alkenyl hydrogen] | -0.0921 | -0.0921 | |||
| MolWt| * | Molecular Weight Parameter | | -7.1747 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0047 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1328 | 0.1328 | |||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.3342 | -0.6685 | |||
| Frag | 6 | Methyl [-CH3] | -0.0796 | -0.4774 | |||
| Frag | 3 | -CH2- [linear] | 0.0260 | 0.0780 | |||
| Frag | 3 | -CH- [linear] | -0.1659 | -0.4976 | |||
| Frag | 8 | -CH2- [cyclic] | -0.1200 | -0.9601 | |||
| Frag | 5 | -CH - [cyclic] | 0.0395 | 0.1973 | |||
| Frag | 1 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.0735 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -1.4330 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4 | |||
| CHEM : | |||
| MOL FOR: C29 H50 O1 | MW | ||
| MOL WT : 414.72 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast | |||
| Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Months | |||
| Biowin4 (Primary Biodegradation Timeframe): Weeks | |||
| Biowin5 (MITI Linear Model Prediction) : Not Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast | |||
| Ready Biodegradability Prediction: NO | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1587 | 0.1587 | |||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1839 | -0.3679 | |||
| MolWt| * | Molecular Weight Parameter | | -0.1974 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 0.3410 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 1.1178 | 1.1178 | |||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -1.7232 | -3.4464 | |||
| MolWt| * | Molecular Weight Parameter | | -5.8890 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.0054 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1600 | 0.1600 | ID | 4 | 18 |
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2121 | -0.4242 | ID | 3 | 32 |
| MolWt| * | Molecular Weight Parameter | | -0.9165 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.0184 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1294 | 0.1294 | |||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1534 | -0.3069 | |||
| MolWt| * | Molecular Weight Parameter | | -0.5983 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.0720 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1359 | 0.1359 | |||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.1201 | -0.2402 | |||
| Frag | 6 | Methyl [-CH3] | 0.0399 | 0.2396 | |||
| Frag | 3 | -CH2- [linear] | 0.0255 | 0.0766 | |||
| Frag | 3 | -CH- [linear] | -0.0649 | -0.1947 | |||
| Frag | 8 | -CH2- [cyclic] | 0.0141 | 0.1129 | |||
| Frag | 5 | -CH - [cyclic] | 0.0079 | 0.0395 | |||
| Frag | 1 | -C=CH [alkenyl hydrogen] | -0.0058 | -0.0058 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6540 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.0642 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.7145 | 0.7145 | |||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -1.3969 | -2.7937 | |||
| Frag | 6 | Methyl [-CH3] | 0.2351 | 1.4107 | |||
| Frag | 3 | -CH2- [linear] | 0.2345 | 0.7035 | |||
| Frag | 3 | -CH- [linear] | -0.2977 | -0.8931 | |||
| Frag | 8 | -CH2- [cyclic] | 0.1206 | 0.9646 | |||
| Frag | 5 | -CH - [cyclic] | 0.0294 | 0.1472 | |||
| Frag | 1 | -C=CH [alkenyl hydrogen] | -0.0921 | -0.0921 | |||
| MolWt| * | Molecular Weight Parameter | | -7.1747 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0047 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Aliphatic alcohol [-OH] | 0.1328 | 0.1328 | |||
| Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.3342 | -0.6685 | |||
| Frag | 6 | Methyl [-CH3] | -0.0796 | -0.4774 | |||
| Frag | 3 | -CH2- [linear] | 0.0260 | 0.0780 | |||
| Frag | 3 | -CH- [linear] | -0.1659 | -0.4976 | |||
| Frag | 8 | -CH2- [cyclic] | -0.1200 | -0.9601 | |||
| Frag | 5 | -CH - [cyclic] | 0.0395 | 0.1973 | |||
| Frag | 1 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.0735 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -1.4330 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C | |||
| CHEM : | |||
| MOL FOR: C30 H62 | MW | ||
| MOL WT : 422.83 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months | |||
| Biowin4 (Primary Biodegradation Timeframe): Weeks | |||
| Biowin5 (MITI Linear Model Prediction) : Not Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast | |||
| Ready Biodegradability Prediction: NO | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| MolWt| * | Molecular Weight Parameter | | -0.2013 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 0.5462 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| MolWt| * | Molecular Weight Parameter | | -6.0042 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.0476 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| MolWt| * | Molecular Weight Parameter | | -0.9344 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.2648 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| MolWt| * | Molecular Weight Parameter | | -0.6100 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.2377 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 8 | Methyl [-CH3] | 0.0399 | 0.3195 | |||
| Frag | 16 | -CH2- [linear] | 0.0255 | 0.4085 | |||
| Frag | 6 | -CH- [linear] | -0.0649 | -0.3893 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6668 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.2262 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 8 | Methyl [-CH3] | 0.2351 | 1.8809 | |||
| Frag | 16 | -CH2- [linear] | 0.2345 | 3.7520 | |||
| Frag | 6 | -CH- [linear] | -0.2977 | -1.7862 | |||
| MolWt| * | Molecular Weight Parameter | | -7.3149 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.1411 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 8 | Methyl [-CH3] | -0.0796 | -0.6366 | |||
| Frag | 16 | -CH2- [linear] | 0.0260 | 0.4158 | |||
| Frag | 6 | -CH- [linear] | -0.1659 | -0.9951 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -0.3798 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : CCCCCCC | |||
| CHEM : | |||
| MOL FOR: C7 H16 | MW | ||
| MOL WT : 100.21 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084 | |||
| MolWt| * | Molecular Weight Parameter | | -0.0477 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 0.8083 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437 | |||
| MolWt| * | Molecular Weight Parameter | | -1.4229 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9686 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983 | ID | 3 | 26 |
| MolWt| * | Molecular Weight Parameter | | -0.2214 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.2761 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691 | |||
| MolWt| * | Molecular Weight Parameter | | -0.1446 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.9722 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 2 | Methyl [-CH3] | 0.0399 | 0.0799 | |||
| Frag | 5 | -CH2- [linear] | 0.0255 | 0.1276 | |||
| MolWt| * | Molecular Weight Parameter | | -0.1580 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.6039 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 2 | Methyl [-CH3] | 0.2351 | 0.4702 | |||
| Frag | 5 | -CH2- [linear] | 0.2345 | 1.1725 | |||
| MolWt| * | Molecular Weight Parameter | | -1.7336 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.8280 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177 | |||
| Frag | 2 | Methyl [-CH3] | -0.0796 | -0.1591 | |||
| Frag | 5 | -CH2- [linear] | 0.0260 | 0.1299 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.4892 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. |
Results
Category name of constituents |
Constituent name# |
BIOWIN3 model calculated ratings |
Fugacity model |
Domain evaluation |
Glycerides, vegetable-oil |
Trioctanoin |
3.4746 |
8.7 |
ID - MW, structural fragments, calculated ratings |
Tristearin |
2.5447 |
37.5 |
OD - MW, ID - structural fragments and calculated ratings |
|
Triolein |
2.5581 |
37.5 |
OD - MW, ID - structural fragments and calculated ratings |
|
Glycerides, vegetable-oil, mono- and di- |
Glycerol 1,3-dilaurate* |
3.227 |
15.0 |
ID - MW, structural fragments, calculated ratings |
Glycerol monolaurate* |
3.3513 |
8.7 |
ID - MW, structural fragments, calculated ratings |
|
Fatty acids, vegetable-oil |
Lauric acid* |
3.4194 |
8.7 |
ID - MW, structural fragments, calculated ratings |
Fatty acids, vegetable-oil, Me esters |
Methyl caprylate |
3.288 |
8.7 |
ID - MW, structural fragments, calculated ratings |
Methyl stearate |
2.978 |
15.0 |
ID - MW, structural fragments, calculated ratings |
|
Methyl oleate |
2.9825 |
15.0 |
ID - MW, structural fragments, calculated ratings |
|
Squalene |
Squalene |
2.2915 |
37.5 |
ID - MW and calculated ratings, no structural fragments in BIOWIN model results |
Vitamin E |
alpha-tocopherol* |
1.8399 |
60.0 |
ID - MW, structural fragments, calculated ratings |
Plant sterols and plant sterol esters (which will hydrolyse to plan sterols) |
beta-sitosterol (as sterol)* |
2.0184 |
60.0 |
ID - MW, structural fragments, calculated ratings |
beta-sitosterol (as sterol ester)* |
2.0184 |
60.0 |
ID - MW, structural fragments, calculated ratings |
|
Long chain hydrocarbons (C27 and C33 or C34) |
2,6,10,15,19,23‐hexamethyltetracosane |
2.2648 |
37.5 |
ID - MW and calculated ratings, no structural fragments in BIOWIN model results |
Heptane |
Heptane |
3.2761 |
8.7 |
ID - MW, structural fragments, calculated ratings |
#Representative structures for each category of constituents has been considered for the QSAR modelling
*constituents with ionic functional groups
MW: molecular weight; ID: in domain; OD: out domain
| SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC | |||
| CHEM : | |||
| MOL FOR: C27 H50 O6 | MW | ||
| MOL WT : 470.70 | ID | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks | |||
| Biowin4 (Primary Biodegradation Timeframe): Hours-Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: YES | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.3253 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1742 | 0.5225 | |||
| MolWt| * | Molecular Weight Parameter | | -0.2241 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.3713 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 5.5311 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 4.0795 | 12.2385 | |||
| MolWt| * | Molecular Weight Parameter | | -6.6839 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 1.0000 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.8950 | ID | 3 | 26 |
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1402 | 0.4206 | ID | 4 | 25 |
| MolWt| * | Molecular Weight Parameter | | -1.0402 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.4746 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.8072 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.2290 | 0.6869 | |||
| MolWt| * | Molecular Weight Parameter | | -0.6791 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.6627 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.2319 | 0.6957 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 20 | -CH2- [linear] | 0.0255 | 0.5106 | |||
| Frag | 1 | -CH- [linear] | -0.0649 | -0.0649 | |||
| MolWt| * | Molecular Weight Parameter | | -0.7423 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 1.0733 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 1.5833 | 4.7498 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 20 | -CH2- [linear] | 0.2345 | 4.6900 | |||
| Frag | 1 | -CH- [linear] | -0.2977 | -0.2977 | |||
| MolWt| * | Molecular Weight Parameter | | -8.1430 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9666 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.9532 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1719 | 0.5156 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 20 | -CH2- [linear] | 0.0260 | 0.5198 | |||
| Frag | 1 | -CH- [linear] | -0.1659 | -0.1659 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.5137 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| Ready Biodegradability Prediction: (YES or NO) | |||
| ---------------------------------------------- | |||
| Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey | |||
| model) result is "weeks" or faster (i.e. "days", "days to weeks", or | |||
| "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then | |||
| the prediction is YES (readily biodegradable). If this condition is not | |||
| satisfied, the prediction is NO (not readily biodegradable). This method | |||
| is based on application of Bayesian analysis to ready biodegradation data | |||
| (see Help). Biowin5 and 6 also predict ready biodegradability, but for | |||
| degradation in the OECD301C test only; using data from the Chemicals | |||
| Evaluation and Research Institute Japan (CERIJ) database. | |||
| SMILES : O=C(CCCCCCCCCCCCCCCCC)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC | |||
| CCCCC | |||
| CHEM : | |||
| MOL FOR: C57 H110 O6 | MW | ||
| MOL WT : 891.51 | OD | 53.06 | 697.65 |
| --------------------------- BIOWIN v4.10 Results ---------------------------- | |||
| Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
| Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
| Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months | |||
| Biowin4 (Primary Biodegradation Timeframe): Days | |||
| Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
| Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
| Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
| Ready Biodegradability Prediction: NO | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.3253 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1742 | 0.5225 | |||
| MolWt| * | Molecular Weight Parameter | | -0.4244 | |||
| Const| * | Equation Constant | | 0.7475 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin1 (Linear Biodeg Probability) | | 1.1710 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 5.5311 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 4.0795 | 12.2385 | |||
| MolWt| * | Molecular Weight Parameter | |-12.6594 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9997 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | Fragments | ||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.8950 | ID | 3 | 26 |
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1402 | 0.4206 | ID | 4 | 25 |
| MolWt| * | Molecular Weight Parameter | | -1.9701 | |||
| Const| * | Equation Constant | | 3.1992 | |||
| ============+============================================+=========+========= | Calculated rating | ||
| RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.5447 | ID | 1.44 | 3.89 |
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.8072 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.2290 | 0.6869 | |||
| MolWt| * | Molecular Weight Parameter | | -1.2862 | |||
| Const| * | Equation Constant | | 3.8477 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.0556 | |||
| ============+============================================+=========+========= | |||
| Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
| (Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.2319 | 0.6957 | |||
| Frag | 3 | Methyl [-CH3] | 0.0399 | 0.1198 | |||
| Frag | 50 | -CH2- [linear] | 0.0255 | 1.2765 | |||
| Frag | 1 | -CH- [linear] | -0.0649 | -0.0649 | |||
| MolWt| * | Molecular Weight Parameter | | -1.4059 | |||
| Const| * | Equation Constant | | 0.5544 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 1.1756 | |||
| ============+============================================+=========+========= | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 1.5833 | 4.7498 | |||
| Frag | 3 | Methyl [-CH3] | 0.2351 | 0.7053 | |||
| Frag | 50 | -CH2- [linear] | 0.2345 | 11.7250 | |||
| Frag | 1 | -CH- [linear] | -0.2977 | -0.2977 | |||
| MolWt| * | Molecular Weight Parameter | |-15.4231 | |||
| ============+============================================+=========+========= | |||
| RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9578 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
| A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| ------+-----+--------------------------------------------+---------+--------- | |||
| Frag | 3 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.9532 | |||
| Frag | 3 | Ester [-C(=O)-O-C] | 0.1719 | 0.5156 | |||
| Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 | |||
| Frag | 50 | -CH2- [linear] | 0.0260 | 1.2995 | |||
| Frag | 1 | -CH- [linear] | -0.1659 | -0.1659 | |||
| Const| * | Equation Constant | | 0.8361 | |||
| ============+============================================+=========+========= | |||
| RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 1.2934 | |||
| ============+============================================+=========+========= | |||
| A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
| A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | </ |