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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.
Reference:
Composition 0
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
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (as cited in study report): Benzyl phenylacetate
- Molecular formula (if other than submission substance): C15H14O2
- Molecular weight (if other than submission substance): 226.2736 g/mol
- Smiles notation (if other than submission substance):c1(CC(OCc2ccccc2)=O)ccccc1
- InChI:1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2
- Substance type: Organic
- Physical state: Liquid
Radiolabelling:
not specified
Analytical monitoring:
not specified
Estimation method (if used):
HYDROWIN v2.00
Transformation products:
not specified
Key result
pH:
7
Temp.:
25 °C
Half-life:
118.245 d
Type:
other: estimated
Remarks on result:
other: Hydrolysis rate constant is 0.6784 L/mol-sec.
Key result
pH:
8
Temp.:
25 °C
Half-life:
11.824 d
Type:
other: estimated
Remarks on result:
other: Hydrolysis rate constant is 0.6784 L/mol-sec.

HYDROWIN Program (v2.00) Results:

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

SMILES : O=C(OCc(cccc1)c1)Cc(cccc2)c2

CHEM : Benzeneacetic acid, phenylmethyl ester

MOL FOR: C15 H14 O2

MOL WT : 226.28

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

ESTER: R1-C(=O)-O-R2 R1: -CH2-Phenyl

R2: -CH2-Phenyl

Kb hydrolysis at atom # 2: 6.784E-001 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 6.784E-001 L/mol-sec

Kb Half-Life at pH 8: 11.824 days

Kb Half-Life at pH 7: 118.245 days

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of Benzyl phenylacetate was estimated to be 118.245 days and 11.824 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not rapidly hydrolysable.
Executive summary:

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound Benzyl phenylacetate (CAS No. 102 -16 -9). The estimated half-life of Benzyl phenylacetate was estimated to be 118.245 days and 11.824 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not rapidly hydrolysable.

Description of key information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound Benzyl phenylacetate (CAS No. 102 -16 -9). The estimated half-life of Benzyl phenylacetate was estimated to be 118.245 days and 11.824 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not rapidly hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:
118.245 d
at the temperature of:
25 °C

Additional information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound Benzyl phenylacetate (CAS No. 102 -16 -9). The estimated half-life of Benzyl phenylacetate was estimated to be 118.245 days and 11.824 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not rapidly hydrolysable.