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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:
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:
Data is from HYDROWIN v2.00 of EPI suite.
GLP compliance:
not specified
Radiolabelling:
not specified
Analytical monitoring:
not specified
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:
5.494 yr
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.03998 L/mol-sec
Key result
pH:
8
Temp.:
25 °C
DT50:
200.67 d
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.03998 L/mol-sec

HYDROWIN Program (v2.00) Results:

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

SMILES : O=C(OC)c(c(NC)ccc1)c1

CHEM : Benzoic acid, 2-(methylamino)-, methyl ester

MOL FOR: C9 H11 N1 O2

MOL WT : 165.19

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

NOTE: Fragment(s) on this compound are NOT available from the fragment

library. Substitute(s) have been used!!! Substitute R1, R2, R3,

or R4 fragments are marked with double astericks "**".

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

R2: -CH3

NOTE: Ortho-position fragments(s) on Phenyl ring(s) are NOT CONSIDERED!!

Kb hydrolysis at atom # 2: 3.998E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec

Kb Half-Life at pH 8: 200.670 days

Kb Half-Life at pH 7: 5.494 years

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of test chemical was determined to be 5.494 yrs and 200.670 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.
Executive summary:

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 5.494 yrs and 200.670 days at pH 7.0 and 8.0 (at 25ᵒC) 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 5.494 yrs and 200.670 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:
5.494 yr
at the temperature of:
25 °C

Additional information

Predicted data and various experimental studies of the test chemical were reviewed for the hydrolysis end point which are summarized as below:

 

In aprediction done using the 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 5.494 yrs and 200.670 days at pH 7.0 and 8.0 (at 25ᵒC) respectively.

 

In a supporting weight of evidence study from authoritative databases (2016) for the test chemical,the base catalyzed second order hydrolysis rate constant of test chemical was determined using a structure estimation method. The second order hydrolysis rate constant of test chemical was determined to be 0.04 L/mol-sec with a half-life value of 5.0 yrs and 200 days at pH 7.0 and 8.0, respectively.

 

For the test chemical,the base catalyzed second order hydrolysis rate constant of test chemical was determined using a structure estimation method (HSDB, 2017). The second order hydrolysis rate constant of test chemical was determined to be 0.042 L/mol-sec with a half-life value of 5.5 yrs and 200 days at pH 7.0 and 8.0, respectively. 

 

In an another study, the base catalyzed second order hydrolysis rate constant of test chemical was determined using a structure estimation method. The second order hydrolysis rate constant of test chemical was determined to be 0.038 L/mol-sec with a corresponding half-lives of 5.8 years and 210 days at pH 7 and 8, respectively.

 

On the basis of the above results for test chemical, it can be concluded that the hydrolysis half-life value of test chemicalwas evaluated to be 200.670 days (at pH 7.0), indicating that the test chemical is not hydrolysable.