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Hydrolysis

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Reference
Endpoint:
hydrolysis
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
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:
HYDROWIN Program (v2.00) from EPI Suite estimation database
GLP compliance:
not specified
Radiolabelling:
not specified
Analytical monitoring:
not specified
Estimation method (if used):
HYDROWIN v2.00
Remarks:
not specified
Positive controls:
not specified
Negative controls:
not specified
Transformation products:
not specified
Key result
pH:
8
Temp.:
25 °C
DT50:
172.299 d
Type:
not specified
Remarks on result:
other: Hydrolysis rate constant = 0.0465 L/mol / sec
Key result
pH:
7
Temp.:
25 °C
DT50:
4.717 yr
Type:
not specified
Remarks on result:
other: details not available
Details on results:
The hydrolysis rate constant for test chemical was 0.0465 L/ mol / sec at pH 8.0 and at temperature 25 deg.C. The half life at pH 8.0 was 172.299 days and at pH7.0 was 4.717 years.

HYDROWIN Program (v2.00) Results:

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

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

CHEM   : Benzoic acid, 2-phenylethyl ester

MOL FOR: C15 H14 O2 MOL WT : 226.28

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

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

                                        R2: -CH2-CH2-phenyl

Kb hydrolysis at atom #  2:  4.656E-002  L/mol-sec

Total Kb for pH > 8 at 25 deg C :  4.656E-002  L/mol-sec

Kb Half-Life at pH 8:     172.299 days

Kb Half-Life at pH 7:       4.717  years

Validity criteria fulfilled:
not specified
Conclusions:
The hydrolysis rate constant and half-life of hydrolysis of test chemical was estimated by EPI Suite (HydroWin). The Hydrolysis rate constant estimated was 0.0465 L/mol/Sec at pH greater than 8. The Half-life at pH 8 estimated was 172.299 days and half-life at pH 7 estimated was 4.717 years. Since, half-life of hydrolysis of test chemical is very high, it shows negligible hydrolysis in water.
Executive summary:

The hydrolysis rate constant and half-life of hydrolysis of test chemical was estimated by EPI Suite (HydroWin). The Hydrolysis rate constant estimated was 0.0465 L/mol/Sec at pH greater than 8. The Half-life at pH 8 estimated was 172.299 days and half-life at pH 7 estimated was 4.717 years. Since, half-life of hydrolysis of test chemical is very high, it shows negligible hydrolysis in water.

Description of key information

The hydrolysis rate constant and half-life of hydrolysis of test chemical was estimated by EPI Suite (HydroWin). The Hydrolysis rate constant estimated was 0.0465 L/mol/Sec at pH greater than 8. The Half-life at pH 8 estimated was 172.299 days and half-life at pH 7 estimated was 4.717 years. Since, half-life of hydrolysis of test chemical is very high, it shows negligible hydrolysis in water.

Key value for chemical safety assessment

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

Additional information

Predicted data for the test chemical and various supporting experimental weight of evidence studies for its structurally similar read across substancewere reviewed for the hydrolysis end point which are summarized as below:

 

The hydrolysis rate constant and half-life of hydrolysis of test chemical was estimated by EPI Suite (HydroWin). The Hydrolysis rate constant estimated was 0.0465 L/mol/Sec at pH greater than 8. The Half-life at pH 8 estimated was 172.299 days and half-life at pH 7 estimated was 4.717 years. Since, half-life of hydrolysis of test chemical is very high, it shows negligible hydrolysis in water.

 

In other study, the test chemical showed half-life of 1.8 years at pH 8 and at temperature 10 degree C. Based on the half-life, the test chemical shows negligible hydrolysis.

                               

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

 

For the test chemical, the hydrolysis half-life value was determined. 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 0.16L/mol-sec with a corresponding half-lives of 1.4 yrs and 51 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that the test chemical is not hydrolysable.

 

On the basis of the available experimental studies, it can be concluded that the test chemical undergoes negligible hydrolysis in water.