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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:
Data is from computational model developed by 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:
not specified
Specific details on test material used for the study:
- Name of test material (IUPAC name): 3-Methylbutyl propanoate
- Common name: Isoamyl propionate
- Molecular formula: C8H16O2
- Molecular weight: 144.212 g/mol
- Smiles notation: C(OCCC(C)C)(CC)=O
- InChl: 1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
- 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
DT50:
2.537 yr
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.08656 L/mol-sec
Key result
pH:
8
Temp.:
25 °C
DT50:
92.679 d
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.08656 L/mol-sec

HYDROWIN Program (v2.00) Results:

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

SMILES : O=C(OCCC(C)C)CC

CHEM : 1-Butanol, 3-methyl-, propanoate

MOL FOR: C8 H16 O2

MOL WT : 144.22

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

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

R1: -CH2-CH3

R2: iso-Amyl-

Kb hydrolysis at atom # 2: 8.656E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 8.656E-002 L/mol-sec

Kb Half-Life at pH 8: 92.679 days

Kb Half-Life at pH 7: 2.537 years

Validity criteria fulfilled:
not specified
Conclusions:
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.
Executive summary:

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.

Description of key information

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.

Key value for chemical safety assessment

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

Additional information

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.