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EC number: 948-946-1 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
- Deviations:
- no
- Principles of method if other than guideline:
- 20
- GLP compliance:
- yes (incl. QA statement)
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: #30869
- Expiration date of the lot/batch: 26 Nov 2019
- Purity: 99.8 area-% (UVCB) - Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, domestic, non-adapted
- Details on inoculum:
- - Source of inoculum/activated sludge (e.g. location, sampling depth, contamination history, procedure): Inoculum (activated sludge) was collected on 23rd July 2018 from the aeration tank of the wastewater treatment plant of Mannheim, Germany
- Method of cultivation: A suitable aliquot of the activated sludge suspension was sieved by a finely woven mesh with a mesh size of about 1 mm. Subsequently, this sludge suspension was aerated for about 2 days at 22 ±2° C with carbon dioxide free air.
- Preparation of inoculum for exposure: At the day of exposure, the aeration was stopped, and the sludge suspension was washed once using drinking water and was allowed to settle. After settling, the supernatant was discarded. The remaining sludge suspension was filled up once more with drinking water and the final concentration of the sludge was adjusted to 6.0 g/L dry weight. Aliquots of 7.5 mL of this suspension were added to the 2 L test vessels containing 1.5 L test medium to obtain a final activated sludge concentration of 30 mg/L dry weight. - Duration of test (contact time):
- 28 d
- Initial conc.:
- 20 mg/L
- Based on:
- TOC
- Parameter followed for biodegradation estimation:
- CO2 evolution
- Details on study design:
- TEST CONDITIONS
- Composition of medium: according to guideline
- Test temperature: 22 °C
- pH: 7.4 +- 2
- Aeration of dilution water: Aeration was started on the 0th day of exposure using carbon dioxide free air at a flow of approximately 800 mL per hour by connecting the test bottles with an aeration unit.
- Suspended solids concentration: 30 mg/L dw
- Continuous darkness: yes
- Other: The incubation bottles were stirred during the experimental duration on a magnetic stirrer.
TEST SYSTEM
- Culturing apparatus: 2L incubation bottles
- Number of culture flasks/concentration: 2
- Method used to create aerobic conditions: Aeration was started on the 0th day of exposure using carbon dioxide free air at a flow of approximately 800 mL per hour by connecting the test bottles with an aeration unit.
- Measuring equipment: TOC analyzer
- Details of trap for CO2 and volatile organics if used: The bottles were connected to two serial scrubbing bottles filled with 100 mL of 0.05 mol sodium hydroxide (NaOH) solution which act as the trap to capture the carbon dioxide evolved from the mineralization processes.
SAMPLING
Samples for DIC-measurement (validity criterion) from the blank control assays were taken on the 0th day. Initial dissolved organic carbon (DOC) content on the 0th day as well as the decline in DOC during the exposure period was determined from the blank control as well as from the reference substance (control) after centrifuging the samples for approximately 15 minutes at 4000 rpm. Since the test substance was sufficiently soluble in water after ultrasonication, DOC measurements could be also performed from the inhibition control and test substance assays.
At the end of exposure (28th day), after routine TIC sampling from the NaOH trap near to the test bottle, pH was measured from each of the test assays. After this, each test vessel was acidified with 2 mL of concentrated hydrochloric acid in order to strip out the remaining dissolved CO2 in the test medium. The aeration was continued for another 24 hours and the released CO2 from the test medium during this period was captured into both traps of each test vessels. The TIC content from both NaOH traps was measured after 24 hours and was taken into account for the calculation of degree of biodegradation of 28th day.
CONTROL AND BLANK SYSTEM
- Inoculum blank: yes
- Toxicity control: yes - Reference substance:
- aniline
- Key result
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 79
- St. dev.:
- 6
- Sampling time:
- 28 d
- Results with reference substance:
- 80% biodegradation in 28 days
- Validity criteria fulfilled:
- yes
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The test substance is readily biodegradable according to OECD criteria.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- The study was performed with one of the main components of the multiconstituent.
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.4-D (Determination of the "Ready" Biodegradability - Manometric Respirometry Test)
- Version / remarks:
- adopted in 1984
- Deviations:
- no
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 301 F (Ready Biodegradability: Manometric Respirometry Test)
- Deviations:
- no
- GLP compliance:
- yes
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, domestic, non-adapted
- Details on inoculum:
- - Source of inoculum/activated sludge: obtained from municipal laboratory wastewater treatment plant (16 Mar 1987)
- Concentration of sludge: 30 mg/L (in test) - Duration of test (contact time):
- 28 d
- Initial conc.:
- 52 - 200 mg/L
- Based on:
- test mat.
- Parameter followed for biodegradation estimation:
- O2 consumption
- Details on study design:
- TEST CONDITIONS
- Number of culture flasks/concentration: 100 mg/L: 3 replicats; 52/200 mg/L: two replicats
- pH: 6.8 - 7.8
CONTROL AND BLANK SYSTEM
- Toxicity control: yes - Reference substance:
- aniline
- Remarks:
- 100 mg/L
- Key result
- Parameter:
- % degradation (O2 consumption)
- Value:
- 90 - 100
- Sampling time:
- 28 d
- Details on results:
- - lag phase 3 day
- > Manometric Respirometry test60% degradation after 10 days
- biodegradation degree after 28 days: >90%
The test substance is readily biodegradable. - Parameter:
- COD
- Value:
- 1 687 mg O2/g test mat.
- Parameter:
- BOD5
- Value:
- 277 mg O2/g test mat.
- Results with reference substance:
- 100% DOC elimination in 10 days
- Validity criteria fulfilled:
- yes
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The test substance reached a biodegradation of 90 - 100% in 28 days. The 10-day-window was passed. Therefore, the test substance is readily biodegradable according to OECD criteria.
- Executive summary:
The ready biodegradability of Bis(2-ethylhexyl) adipate was tested according to EU method C.4-D (manometric respirometry test equivalent to OECD 301F) under GLP conditions. Non-adapted municipal activated sludge was used as inoculum. The test substance was tested at concentrations between of 52 and 200 mg/L. The validity criteria are fulfilled. The pass level of 60% biodegradation was reached in less than 10 days. After 28 days a biodegradation of 90 – 100 % was observed. Therefore, the test substance is readily biodegradable according to OECD criteria.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QMRF and QPRF are given under overall remarks and executive summary, respectively.
- Principles of method if other than guideline:
- Prediction of ready biodegradability based on EPI Suite v4.11 BIOWIN v4.10.
- GLP compliance:
- no
- Key result
- Remarks on result:
- other: Ready biodegradability prediction: Substance is readily biodegradable.
- Key result
- Remarks on result:
- other: Biowin1: Biodegrades fast; Biowin2: Biodegrades fast; Biowin3: Weeks; Biowin4: Days; Biowin5: Biodegrades fast; BIOWIN6: Biodegrades fast
- Executive summary:
QPRF: BIOWIN v4.10
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Biodegradability
Dependent variable
Biodegradability
3.2
Algorithm
(OECD Principle 2)Model or submodel name
BIOWIN
Model version
v. 4.10
Reference to QMRF
QMRF: Estimation of Aerobic Biodegradability using BIOWIN v4.10 (EPI Suite v4.11): BIOWIN1 to BIOWIN6 and Ready Biodegradability Prediction
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
Descriptor values
- Structure fragments
- Molecular weight
3.3
Applicability domain
(OECD principle 3)Domains (Appendix D, On-Line BIOWIN User’s Guide):
1) Molecular weight
See below (Assessment of estimation domain)
2) Fragments:
See below (Assessment of estimation domain)
3.4
The uncertainty of the prediction
(OECD principle 4)Parameter
BIOWIN model
1
2
3
4
5
6
Total correct
264 / 295
275 / 295
167 / 200
165 / 200
485 / 589
488 / 589
% correct, total
89.5
93.2
83.5
82.5
82.3
82.9
% correct, fast
97.3 (181 / 186)
97.3 (181 / 186)
93.5 (101 / 108)
84.9 (101 / 119)
79.1 (201 / 254)
80.3 (204 / 254)
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)The chemical structure influences the biodegradability of the substance. Therefore, chemical fragments were selected having a potential effect on biodegradability. In order to be able to predict the biodegradability probability of substances without these specific fragments, the molecular weight was integrated into the models.
References
- US EPA (2012). On-Line BIOWIN User’s Guide.
Assessment of estimation domain (molecular weight, fragments):
Model: BIOWIN v4.10 Substance: Hexanedioic acid, 1-cyclohexyl 6-(2-ethylhexyl) ester CAS-#: 77357-98-3 SMILES: O=C(OC(CCCC1)C1)CCCCC(=O)OCC(CC)CCCC Molecular weight (g/mol): 340,51 AppendixD - Fragment Coefficients for Biodegradation Models BIOWIN1 and BIOWIN2: Linear / Non-Linear Biodegradability Fragment description Coefficient Training set fragment count No. of instances
of each bond
found for the
current substanceLinear Non-linear Min Max No. of compounds in training set containing the fragment . Linear C4 terminal chain [CCC-CH3] 0,10843 1,8437 - 3 44 1 Ester [-C(=O)-O-C] 0,17418 4,0795 - 3 23 2 Molecular Weight --- --- 31,06 697,7 in range . BIOWIN3 and BIOWIN4: Ultimate / Primary biodegradability . Fragment description Coefficient Training set fragment count No. of instances
of each bond
found for the
current substanceUltimate Primary Min Max No. of compounds in training set containing the fragment . Linear C4 terminal chain [CCC-CH3] 0,29834 0,26907 - 3 26 1 Ester [-C(=O)-O-C] 0,14021 0,22896 - 4 25 2 Molecular Weight --- --- 53,06 697,65 - in range . BIOWIN5 and BIOWIN6: MITI Biodegradability Coefficients (Linear / Non-Linear) . Fragment description Coefficient Training set fragment count No. of instances
of each bond
found for the
current substanceLinear Non-Linear Min Max No. of compounds in training set containing the fragment . Ester [-C(=O)-O-C] 0,343735 2,44616254 - 3 46 2 Methyl [-CH3] 0,000411 0,01942827 - 9 295 2 -CH2- [linear] 0,049416 0,42949426 - 51 214 9 -CH- [linear] -0,050672 -0,09977022 - 4 63 1 -CH2- [cyclic] 0,019727 0,2365247 - 12 62 5 -CH - [cyclic] 0,012444 -0,12945411 - 6 47 1 Molecular Weight --- --- 30,02 959,2 - in range . Fragment description Coefficient Min Max No. of compounds in training set containing the fragment No. of instances
of each bond
found for the
current substanceLinear C4 terminal chain [CCC-CH3] -0,317727891 --- - 3 41 1 Ester [-C(=O)-O-C] 0,171852097 --- - 3 13 2 Methyl [-CH3] -0,079572183 --- - 4 86 2 -CH2- [linear] 0,025989832 --- - 44 67 9 -CH- [linear] -0,165850299 --- - 2 17 1 -CH2- [cyclic] -0,120013553 --- - 4 2 5 -CH - [cyclic] 0,039450559 --- - 6 3 1 Molecular Weight --- --- 46,07 885,46 in range - Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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:
- QMRF and QPRF are given under overall remarks and executive summary, respectively.
- Principles of method if other than guideline:
- Prediction of ready biodegradability based on EPI Suite v4.11 BIOWIN v4.10.
- GLP compliance:
- no
- Key result
- Remarks on result:
- other: Ready biodegradability prediction: Substance is readily biodegradable.
- Key result
- Remarks on result:
- other: Biowin1: Biodegrades fast; Biowin2: Biodegrades fast; Biowin3: Weeks; Biowin4: Days; Biowin5: Biodegrades fast; BIOWIN6: Biodegrades fast
- Executive summary:
QPRF: BIOWIN v4.10
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Biodegradability
Dependent variable
Biodegradability
3.2
Algorithm
(OECD Principle 2)Model or submodel name
BIOWIN
Model version
v. 4.10
Reference to QMRF
QMRF: Estimation of Aerobic Biodegradability using BIOWIN v4.10 (EPI Suite v4.11): BIOWIN1 to BIOWIN6 and Ready Biodegradability Prediction
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
Descriptor values
- Structure fragments
- Molecular weight
3.3
Applicability domain
(OECD principle 3)Domains (Appendix D, On-Line BIOWIN User’s Guide):
1) Molecular weight
See below (Assessment of estimation domain)
2) Fragments:
See below (Assessment of estimation domain)
3.4
The uncertainty of the prediction
(OECD principle 4)Parameter
BIOWIN model
1
2
3
4
5
6
Total correct
264 / 295
275 / 295
167 / 200
165 / 200
485 / 589
488 / 589
% correct, total
89.5
93.2
83.5
82.5
82.3
82.9
% correct, fast
97.3 (181 / 186)
97.3 (181 / 186)
93.5 (101 / 108)
84.9 (101 / 119)
79.1 (201 / 254)
80.3 (204 / 254)
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)The chemical structure influences the biodegradability of the substance. Therefore, chemical fragments were selected having a potential effect on biodegradability. In order to be able to predict the biodegradability probability of substances without these specific fragments, the molecular weight was integrated into the models.
References
- US EPA (2012). On-Line BIOWIN User’s Guide.
Assessment of estimation domain (molecular weight, fragments):
Model: BIOWIN v4.10 Substance: Hexanedioic acid, dicyclohexyl ester CAS-#: 849-99-0 SMILES: O=C(OC(CCCC1)C1)CCCCC(=O)OC(CCCC2)C2 Molecular weight (g/mol): 310,44 AppendixD - Fragment Coefficients for Biodegradation Models BIOWIN1 and BIOWIN2: Linear / Non-Linear Biodegradability Fragment description Coefficient Training set fragment count No. of instances
of each bond
found for the
current substanceLinear Non-linear Min Max No. of compounds in training set containing the fragment . Ester [-C(=O)-O-C] 0,17418 4,0795 - 3 23 2 Molecular Weight --- --- 31,06 697,7 in range . BIOWIN3 and BIOWIN4: Ultimate / Primary biodegradability . Fragment description Coefficient Training set fragment count No. of instances
of each bond
found for the
current substanceUltimate Primary Min Max No. of compounds in training set containing the fragment . Ester [-C(=O)-O-C] 0,14021 0,22896 - 4 25 2 Molecular Weight --- --- 53,06 697,65 - in range . BIOWIN5 and BIOWIN6: MITI Biodegradability Coefficients (Linear / Non-Linear) . Fragment description Coefficient Training set fragment count No. of instances
of each bond
found for the
current substanceLinear Non-Linear Min Max No. of compounds in training set containing the fragment . Ester [-C(=O)-O-C] 0,343735 2,44616254 - 3 46 2 -CH2- [linear] 0,049416 0,42949426 - 51 214 4 -CH2- [cyclic] 0,019727 0,2365247 - 12 62 10 -CH - [cyclic] 0,012444 -0,12945411 - 6 47 2 Molecular Weight --- --- 30,02 959,2 - in range . Fragment description Coefficient Min Max No. of compounds in training set containing the fragment No. of instances
of each bond
found for the
current substanceEster [-C(=O)-O-C] 0,171852097 --- - 3 13 2 -CH2- [linear] 0,025989832 --- - 44 67 4 -CH2- [cyclic] -0,120013553 --- - 4 2 10 -CH - [cyclic] 0,039450559 --- - 6 3 2 Molecular Weight --- --- 46,07 885,46 in range
Referenceopen allclose all
The toxicity control indicates that the test substance is not inhibitory to activated sludge microorganisms (> 90% degradation after 14 days)
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) : Biodegrades Fast
Biowin6 (MITI Non-Linear Model Prediction): Biodegrades Fast
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
Frag | 2 | Ester [-C(=O)-O-C] | 0.1742 | 0.3484
MolWt| * | Molecular Weight Parameter | | -0.1621
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 1.0422
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437
Frag | 2 | Ester [-C(=O)-O-C] | 4.0795 | 8.1590
MolWt| * | Molecular Weight Parameter | | -4.8352
============+============================================+=========+=========
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
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983
Frag | 2 | Ester [-C(=O)-O-C] | 0.1402 | 0.2804
MolWt| * | Molecular Weight Parameter | | -0.7525
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.0255
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691
Frag | 2 | Ester [-C(=O)-O-C] | 0.2290 | 0.4579
MolWt| * | Molecular Weight Parameter | | -0.4913
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.0835
============+============================================+=========+=========
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 | Ester [-C(=O)-O-C] | 0.3437 | 0.6875
Frag | 2 | Methyl [-CH3] | 0.0004 | 0.0008
Frag | 9 | -CH2- [linear] | 0.0494 | 0.4447
Frag | 1 | -CH- [linear] | -0.0507 | -0.0507
Frag | 5 | -CH2- [cyclic] | 0.0197 | 0.0986
Frag | 1 | -CH - [cyclic] | 0.0124 | 0.0124
MolWt| * | Molecular Weight Parameter | | -1.0130
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.8926
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Ester [-C(=O)-O-C] | 2.4462 | 4.8923
Frag | 2 | Methyl [-CH3] | 0.0194 | 0.0389
Frag | 9 | -CH2- [linear] | 0.4295 | 3.8654
Frag | 1 | -CH- [linear] | -0.0998 | -0.0998
Frag | 5 | -CH2- [cyclic] | 0.2365 | 1.1826
Frag | 1 | -CH - [cyclic] | -0.1295 | -0.1295
MolWt| * | Molecular Weight Parameter | | -9.8300
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9202
============+============================================+=========+=========
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 | Ester [-C(=O)-O-C] | 0.1719 | 0.3437
Frag | 2 | Methyl [-CH3] | -0.0796 | -0.1591
Frag | 9 | -CH2- [linear] | 0.0260 | 0.2339
Frag | 1 | -CH- [linear] | -0.1659 | -0.1659
Frag | 5 | -CH2- [cyclic] | -0.1200 | -0.6001
Frag | 1 | -CH - [cyclic] | 0.0395 | 0.0395
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.2104
============+============================================+=========+=========
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.
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) : Biodegrades Fast
Biowin6 (MITI Non-Linear Model Prediction): Biodegrades Fast
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: YES
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Ester [-C(=O)-O-C] | 0.1742 | 0.3484
MolWt| * | Molecular Weight Parameter | | -0.1478
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.9481
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Ester [-C(=O)-O-C] | 4.0795 | 8.1590
MolWt| * | Molecular Weight Parameter | | -4.4082
============+============================================+=========+=========
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
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Ester [-C(=O)-O-C] | 0.1402 | 0.2804
MolWt| * | Molecular Weight Parameter | | -0.6860
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.7936
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Ester [-C(=O)-O-C] | 0.2290 | 0.4579
MolWt| * | Molecular Weight Parameter | | -0.4479
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.8578
============+============================================+=========+=========
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 | Ester [-C(=O)-O-C] | 0.3437 | 0.6875
Frag | 4 | -CH2- [linear] | 0.0494 | 0.1977
Frag | 10 | -CH2- [cyclic] | 0.0197 | 0.1973
Frag | 2 | -CH - [cyclic] | 0.0124 | 0.0249
MolWt| * | Molecular Weight Parameter | | -0.9236
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.8959
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Ester [-C(=O)-O-C] | 2.4462 | 4.8923
Frag | 4 | -CH2- [linear] | 0.4295 | 1.7180
Frag | 10 | -CH2- [cyclic] | 0.2365 | 2.3652
Frag | 2 | -CH - [cyclic] | -0.1295 | -0.2589
MolWt| * | Molecular Weight Parameter | | -8.9619
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.9072
============+============================================+=========+=========
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 | Ester [-C(=O)-O-C] | 0.1719 | 0.3437
Frag | 4 | -CH2- [linear] | 0.0260 | 0.1040
Frag | 10 | -CH2- [cyclic] | -0.1200 | -1.2001
Frag | 2 | -CH - [cyclic] | 0.0395 | 0.0789
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.1625
============+============================================+=========+=========
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.
Description of key information
Readily biodegradable: 79% in 28 days (OECD 301B)
Key value for chemical safety assessment
- Biodegradation in water:
- readily biodegradable
- Type of water:
- freshwater
Additional information
One study is available investigating the ready biodegradability of the test substance. The study was performed according to GLP and OECD guidceline 301B using domestic, non-adapted activated sludge as inoculum (BASF 2019). A test substance concentration of 20 mg/L TOC and a activated sludge concentration of 30 mg/L dw was used. After an incubation time of 28 days, 79% biodegradation was observed.
Since the test substance is a multiconstitutent substance which is typically characterized by different kinetic degradation steps, the 10 days window is not applied and the test substance can be classified as „readily biodegradable“ if the required pass level of the test guideline OECD 301B (60 % CO2/ ThCO2) was reached. A degradation of 79% was observed based on CO2 evolution after an exposure time of 28 days. Thus, the test substance is determined to be readily biodegradable (according to OECD criteria). This conclusion is confirmed by experimental data and QSAR calculations available for the single components.
One experimental study is available investigating the ready biodegradability of the main component Diethylhexyl adipate (CAS 102-23-1). The study was performed according to GLP and OECD guideline 301F using non-adapted activated sludge as inocculum (BASF 1987). A degradation of 90 -100% were observed based on O2 consumption after an exposure time of 28 days. Thus, the test substance is determined to be readily biodegradable (according to OECD criteria). QSAR calculations for the other two components using BIOWIN v4.10 also predict ready biodegradability and thus confirmed corresponding assumptions based on the structural similarity.
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