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Hydrolysis

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 propanoate (CAS No. 105 -68 -0). The estimated half-life of 3-Methylbutyl propanoate was estimated to be 2.537 years at pH 7.0 and 92.679 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.

Additional information

Hydrolysis

Predicted data for the target chemical 3-Methylbutyl propanoate (CAS No. 105-68-0) and various supporting weight of evidence studies from authoritative database for its read across substance were reviewed for the hydrolysis end point which are summarized as below:

 

In a prediction using the HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model, the hydrolysis half-life of test compound 3-Methylbutyl propanoate (CAS No. 105 -68 -0) was estimated. The estimated half-life of 3-Methylbutyl propanoate was evaluated to be 2.537 years at pH 7.0 and 92.679 days at pH 8.0 (at 25 deg C), indicating that it is not hydrolysable.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 3-methyl-1-butyl acetate (CAS no. 123-92-2), the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical 3-methyl-1-butyl acetate. The second order hydrolysis rate constant of 3-methyl-1-butyl acetate was determined to be 0.1L/mol-sec with a corresponding half-lives of 2 yrs and 78 days at pH 7 and 8, respectively.

 

For another read across chemical Ethyl propanoate (CAS no. 105-37-3), the half-life and base catalyzed second order hydrolysis rate constant was determined of the read across chemical Ethyl propanoate. The second order hydrolysis rate constant of Ethyl propanoate was determined to be 0.089L/mol-sec with a corresponding half-lives of 2.5 yrs and 90 days at pH 7 and 8, respectively.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 2-methylpropyl 2-methylprop-2-enoate (CAS no. 97-86-9), the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical 2-methylpropyl 2-methylprop-2-enoate. The second order hydrolysis rate constant of 2 -methylpropyl 2 -methylprop-2 -enoate was determined to be 0.018L/mol-sec with a corresponding half-lives of 130 and 13 yrs at pH 7 and 8, respectively.

 

On the basis of the above results for target chemical 3-Methylbutyl propanoate (from EPI Suite, 2017) and for its read across substance (from authoritative databaseHSDB, 2017), it can be concluded that the test chemical 3-Methylbutyl propanoate is not hydrolysable.