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Environmental fate & pathways

Hydrolysis

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Administrative data

Link to relevant study record(s)

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
Guideline:
other: Modeling database
Principles of method if other than guideline:
Data is from HYDROWIN v2.00 of EPI suite.
GLP compliance:
no
Radiolabelling:
no
Analytical monitoring:
no
Estimation method (if used):
HYDROWIN v2.00
Positive controls:
not specified
Negative controls:
not specified
Transformation products:
not specified
Key result
pH:
7
Temp.:
25 °C
DT50:
321.131 d
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.2498 L/mol-sec
Key result
pH:
8
Temp.:
25 °C
DT50:
32.113 d
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.2498 L/mol-sec

HYDROWIN Program (v2.00) Results:

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

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

CHEM : Benzeneacetic acid, 2-phenylethyl ester

MOL FOR: C16 H16 O2

MOL WT : 240.30

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

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

R2: -CH2-CH2-phenyl

Kb hydrolysis at atom # 2: 2.498E-001 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 2.498E-001 L/mol-sec

Kb Half-Life at pH 8: 32.113 days

Kb Half-Life at pH 7: 321.131 days

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of test chemical was determined to be 321.131 days and 32.113 days at pH 7.0 and 8.0 (at 25°C) respectively, indicating that it is not hydrolysable.
Executive summary:

HYDROWIN v2.00 program of Estimation Programs Interface prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was determined to be 321.131 days and 32.113 days at pH 7.0 and 8.0 (at 25°C) respectively, indicating that it is not hydrolysable.

Description of key information

HYDROWIN v2.00 program of Estimation Programs Interface (2018) prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was determined to be 321.131 days and 32.113 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Key value for chemical safety assessment

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

Additional information

Various predicted data of the test chemical and weight of evidence studies for its structurally and functionally similar read across substance have been were reviewed for the hydrolysis end point which are summarized as below:

HYDROWIN v2.00 program of Estimation Programs Interface prediction model was used to predict the hydrolysis half-life of test chemical. The estimated half-life of test chemical was determined to be 321.131 days and 32.113 days at pH 7.0 and 8.0 (at 25°C) respectively, indicating that it is not hydrolysable.

 

Above study further supported by the second study from authoritative database. The half-life of the test chemical was determined using an estimated pseudo-first order hydrolysis rate constant of 0.00000021/sec at a temperature of 25°C and pH 7.0. The half-life of test chemical was determined to be 38 days at pH 7. Based on the half-life values, it is concluded that the chemical test chemical is not hydrolysable.

 

Similar study from authoritative database, the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the test chemical. The second order hydrolysis rate constant of test chemical was determined to be 0.038L/mol-sec with a corresponding half-lives of 6 years and 211 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that the test chemical is not hydrolysable.

 

Based on the above all studies from various sources, it is concluded that the test chemical is non hydrolysable.