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Environmental fate & pathways

Hydrolysis

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Reference
Endpoint:
hydrolysis
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Data is from HYDROWIN v2.00 of EPI suite
GLP compliance:
not specified
Specific details on test material used for the study:
- IUPAC name: 3-methylbutyl benzoate
- Molecular formula: C12H16O2
- Molecular weight: 192.256 g/mol
- Smiles notation: c1(C(OCCC(C)C)=O)ccccc1
- InChl: 1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Analytical monitoring:
not required
Estimation method (if used):
HYDROWIN v2.00
Transformation products:
not specified
Key result
pH:
7
Temp.:
25 °C
DT50:
6.855 yr
Type:
other: estimated
Remarks on result:
other: Hydrolysis rate constant is 0.0324 L/mol-sec
Key result
pH:
8
Temp.:
25 °C
DT50:
250.37 d
Type:
other: estimated
Remarks on result:
other: Hydrolysis rate constant is 0.0324 L/mol-sec

HYDROWIN Program (v2.00) Results:

================================

SMILES : O=C(OCCC(C)C)c(cccc1)c1

CHEM : 1-Butanol, 3-methyl-, benzoate

MOL FOR: C12 H16 O2

MOL WT : 192.26

--------------------------- HYDROWIN v2.00 Results ---------------------------

ESTER: R1-C(=O)-O-R2 R1: -Phenyl

R2: iso-Amyl-

Kb hydrolysis at atom # 2: 3.204E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec

Kb Half-Life at pH 8: 250.370 days

Kb Half-Life at pH 7: 6.855 years

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of 3-methylbutyl benzoate was estimated to be 6.855 yrs and 250.370 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not hydrolysable.
Executive summary:

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound

3-methylbutyl benzoate (CAS No. 94 -46 -2). The estimated half-life of 3-methylbutyl benzoate was estimated to be 6.855yrs and 250.370 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not hydrolysable.

Description of key information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound

3-methylbutyl benzoate (CAS No. 94 -46 -2). The estimated half-life of 3-methylbutyl benzoate was estimated to be 6.855yrs and 250.370 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:
6.855 yr
at the temperature of:
25 °C

Additional information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound

3-methylbutyl benzoate (CAS No. 94 -46 -2). The estimated half-life of 3-methylbutyl benzoate was estimated to be 6.855yrs and 250.370 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not hydrolysable.