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EC number: 203-380-8 | CAS number: 106-27-4
- 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:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- 1. Software
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL
Biowin v4.10
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer.
5. APPLICABILITY DOMAIN
See attached information in the QPRF. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R6
- Principles of method if other than guideline:
- - Software tool used including version: EPI-Suite v.411
- Model used: BioWin v4.10 including following models
Biowin 1/2: Linear/non-linear Model Prediction
Biowin 3/4: Primary/Ultimate Biodegradation timeframe
Biowin 5/6: MITI Linear/Non-linear Model Prediction
Biowin 7: Anaerobic Model Prediction - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: CCCC(=O)OCCC(C)C
- Key result
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Details on 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
Conclusion: readily biodegradable - Interpretation of results:
- readily biodegradable
- Conclusions:
- The predicted result showed that the substance is readily / rapidly biodegradable.
- Executive summary:
The substance is predicted to be readily biodegradable based on the results of the seven models contained in the BioWin model v 4.10. All fragments contained in the molecule are presented in the BioWin database.
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descriped using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Remarks:
- Weight of evidence
- Adequacy of study:
- weight of evidence
- 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:
- 1. SOFTWARE
Catalogic software suite
2. MODEL
Catalogic 301C and Catalogic kinetic 301F
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer in the attached QMRFs.
5. APPLICABILITY DOMAIN
See attached QPRFs on the separate models. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6
- GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: CCCC(=O)OCCC(C)C
- Key result
- Parameter:
- half-life in days (QSAR/QSPR)
- Value:
- 16.67
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- 301C
- Key result
- Parameter:
- half-life in days (QSAR/QSPR)
- Value:
- 7.63
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- 301F
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The predicted result showed that the substance is readily / rapidly biodegradable.
- Executive summary:
Ready biodegradability of the substance is calculated using the Catalogic software suite including two models, Catalogic 301C and Catalogic kinetic 301F. The half-life time is calculated to be 16.67 days (301C) and 7.63 days (301F), respectively. Both models showed that the substance is predicted to be readily biodegradable. All fragments contained in the molecule are presented in the training database. Therefore, the predicted ready biodegradability is adequate for regulatory conclusion.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2015-03-04 to 2015-10-12
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 310 (Ready Biodegradability - CO2 in Sealed Vessels (Headspace Test)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, non-adapted
- Details on inoculum:
- - Source of inoculum/activated sludge (e.g. location, sampling depth, contamination history, procedure):
Activated sludge from the sewage plant (Hildesheim), well suited as it receives predominantly municipal sewage and hardly any industrial chemical waste.
- Method of cultivation:
The activated sludge was washed twice with chlorine free tap water. After the second washing the settled sludge was resuspended in mineral salts medium and was maintained in an aerobic condition by aeration over night. Thereafter the sludge was homogenized with a blender.
- Initial cell/biomass concentration: Colony forming units in the test solution: 10^5 - 10^8 CFU/L
- Preperation of inoculum for exposure: aeration with C02-free air for 4 days. - Duration of test (contact time):
- 28 d
- Initial conc.:
- 15.1 mg/L
- Based on:
- test mat.
- Parameter followed for biodegradation estimation:
- CO2 evolution
- Details on study design:
- TEST CONDITIONS
- Composition of medium: Mineral salts medium acc. to OECD 310 / 80 mL and inoculum
- Additional substrate: Sodium hydroxide solution (0.74 mL solution, concentration of 7 mol/L to 80 mL medium) was injected to each vessel sampled.
- Test temperature: 20 +/- 1 °C, actual 19 - 24°C (The temperature during the test was at 21-24 °C for 3.5 hours (2015-04-13))
- Continuous darkness: no, low light conditions
- Other: Agitation: Shaker (150 - 200 rpm)
TEST SYSTEM
- Number of culture flasks/treatment: Triplicates (test end 5 replicates)
- Measuring equipment: carbon analyser according to DIN EN 1484
SAMPLING
- Sampling frequency: Analysis: test start and on day 1,3,8,11,14,21 and 28.
CONTROL AND BLANK SYSTEM
- Inoculum blank: yes
- Functional control: yes
- Toxicity control: yes - Reference substance:
- benzoic acid, sodium salt
- Remarks:
- analytical purity: >= 99 %
- Preliminary study:
- no
- Key result
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 63
- Sampling time:
- 28 d
- Details on results:
- Degradationkinetic:
Day 1 5%
Day 3 25%
Day 14 43%
Day 21 46%
Day 28 63%
Toxicity control: The biodegradation of the reference item was not inhibited by the test item in the toxicity control. - Results with reference substance:
- 65 % degradation after 14 d and 38 % after 28 d based on CO2 production.
- Validity criteria fulfilled:
- yes
- Interpretation of results:
- other: biodegradable
- Conclusions:
- The biodegradation of Isoamyl butyrate was determined in a GLP study according to OECD 310. Within the test period of 28 days, a degradation of 63% was determined for the test substance. The 10 -day window criterion was not fulfilled as the biodegradation of the test substance exceeded the 10% level within 3 days, but the pass level of 60% was only reached on day 28. At the test concentration of 15.1 mg/L, no inhibitory effects on the microorganisms from the test substance were observed as estimated in the toxicity control. Given the 10 d window criteria is not fullfilled, the substance is not readily biodegradable according to OECD criteria.
Referenceopen allclose all
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
Biowin1
TYPE | NUM | FRAGMENT DESCRIPTION | COEFF | VALUE |
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) |
| 0.8464 |
Biowin2
TYPE | NUM | FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 1 | Ester [-C(=O)-O-C] | 4.0795 | 4.0795 |
MolWt | * | Molecular Weight Parameter |
| -2.2470 |
RESULT | Biowin2 (Non-Linear Biodeg Probability) |
| 0.9922 |
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
Biowin3
TYPE | NUM | FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 1 | Ester [-C(=O)-O-C] | 0.1402 | 0.1402 |
MolWt | * | Molecular Weight Parameter |
| -0.3497 |
Const | * | Equation Constant |
| 3.1992 |
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) |
| 2.9897 |
Biowin4
TYPE | NUM | FRAGMENT DESCRIPTION | COEFF | VALUE |
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) |
| 3.8484 |
Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks
(Primary & Ultimate) 2.00 -> months 1.00 -> longer
Biowin5
TYPE | NUM | FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 1 | Ester [-C(=O)-O-C] | 0.3437 | 0.3437 |
Frag | 3 | Methyl [-CH3] | 0.0004 | 0.0012 |
Frag | 4 | -CH2- [linear] | 0.0494 | 0.1977 |
Frag | 1 | -CH- [linear] | -0.0507 | -0.0507 |
MolWt | * | Molecular Weight Parameter |
| -0.4708 |
Const | * | Equation Constant |
| 0.7121 |
RESULT | Biowin5 (MITI Linear Biodeg Probability) |
| 0.7333 |
Biowin6
TYPE | NUM | FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 1 | Ester [-C(=O)-O-C] | 2.4462 | 2.4462 |
Frag | 3 | Methyl [-CH3] | 0.0194 | 0.0583 |
Frag | 4 | -CH2- [linear] | 0.4295 | 1.7180 |
Frag | 1 | -CH- [linear] | -0.0998 | -0.0998 |
MolWt | * | Molecular Weight Parameter |
| -4.5683 |
RESULT | iowin6 (MITI Non-Linear Biodeg Probability) |
| 0.8889 |
A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable
A Probability Less Than 0.5 indicates --> NOT Readily Degradable
Biowin7
TYPE | NUM | FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 1 | Ester [-C(=O)-O-C] | 0.1719 | 0.1719 |
Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387 |
Frag | 4 | -CH2- [linear] | 0.0260 | 0.1040 |
Frag | 1 | -CH- [linear] | -0.1659 | -0.1659 |
Const | * | Equation Constant |
| 0.8361 |
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) |
| 0.7073 |
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
Description of key information
The substance is considered as a readily biodegradable substance.
Key value for chemical safety assessment
- Biodegradation in water:
- readily biodegradable
- Type of water:
- freshwater
Additional information
One experimental study on the ready biodegradability of the substance is available. The test was performed according to OECD 310 under GLP. Within the test period of 28 days, a degradation of 63 % was determined for the test substance. Though, the 10-day window criterion was not fulfilled, the substance was considered not readily biodegradable according to OECD criteria in the study. However, the substance was also calculated using two QSAR-prediction models separately, BioWin v4.10 (as part of EpiSuite v4.11) and Catalogic software suite. All seven models included in the BioWin software showed the substance is either readily/rapidly degradable or degraded within days or weeks. Both models in the Catalogic software (301C and 301F) showed that the half-life time in the environment is estimated to be 16.67 days (301C) and 6.73 days (301F), respectively. Namely, the substance is readily biodegradable. In all used models, the substance lies within the descriptor and structural domains of the models. Thus, the results are considered to be valid. Based on the weight of evidence (WoE) approach, the substance is classified as readily or rapidly biodegradable.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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