Registration Dossier
Registration Dossier
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EC number: 211-536-1 | CAS number: 659-70-1
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- 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
- Guideline:
- other: REACH guidance on QSARs R.6
- GLP compliance:
- no
- Remarks:
- QSAR calculation
- Specific details on test material used for the study:
- SMILES: O=C(OCCC(C)C)CC(C)C (used for model prediction).
InChI: InChI=1/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 (not used in the model prediction). - Estimation method (if used):
- Model version: EpiSuite v4.11 (November 2012), HYDROWIN v2.00.
HYDROWIN provides predictions at pH 7 and 8. To provide values for pH 4, 7 and 9 a subsequent calculation of the model was applied. The calculation formulas are described in detail in the QMPF and QRPF documents. - Transformation products:
- not specified
- pH:
- 4
- DT50:
- 15 360 yr
- Remarks on result:
- other: QSAR predicted half-life
- pH:
- 7
- DT50:
- 15.36 yr
- Remarks on result:
- other: QSAR predicted half-life
- pH:
- 9
- DT50:
- 56 d
- Remarks on result:
- other: QSAR predicted half-life
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The hydrolytic activity of 3-Methylbutyl 3-methylbutanoate was predicted with EpiSuite v4.11, HYDROWIN v2.00 at pH 4, 7 and 9. Based on the calculation, the half-life was 15360 years at pH 4, 15.36 years at pH 7, and was 56 days at pH 9. This indicates that in alkaline environmental conditions the substance will be more hydrolytically degraded than in acidic conditions.
Reference
Description of key information
The hydrolytic activity of the test item was predicted with EpiSuite v4.11, HYDROWIN v2.00 at pH 4, 7 and 9. Based on the calculation, the half-life was 15360 years at pH 4, 15.36 years at pH 7, and was 56 days at pH 9. This indicates that in alkaline environmental conditions the substance will be more hydrolytically degraded than in acidic conditions.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 15.36 yr
Additional information
pH 4: 15360 years
pH 7: 15.360 years
pH 9: 56 days
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