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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:
data from handbook or collection of data
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:
not specified
Specific details on test material used for the study:
- Name of test material (IUPAC name): tert-Butyl 3-oxobutanoate- Molecular formula: C8H14O3- Molecular weight: 158.196 g/mol- Smiles : O(C(C)(C)C)C(CC(C)=O)=O- InChI : 1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3- Substance Type: Organic- Physical State: Liquid
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:
1.069 yr
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.02055L/mol-sec
Key result
pH:
8
Temp.:
25 °C
DT50:
39.029 d
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.02055L/mol-sec

HYDROWIN Program (v2.00) Results:

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

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

CHEM : BUTANOIC ACID, 3-OXO-, 1,1-DIMETHYLETHYL ESTER

MOL FOR: C8 H14 O3

MOL WT : 158.20

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

ESTER: R1-C(=O)-O-R2 R1: -CH2-CO-CH3

R2: tert-Butyl-

Kb hydrolysis at atom # 2: 2.055E-001 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 2.055E-001 L/mol-sec

Kb Half-Life at pH 8: 39.029 days

Kb Half-Life at pH 7: 1.069 years

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of test chemical tert-Butyl 3-oxobutanoate was determined to be 1.069 yrs and 39.029 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 (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The estimated half-life of test chemical tert-Butyl 3-oxobutanoate was determined to be 1.069 yrs and 39.029 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 (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The estimated half-life of test chemical tert-Butyl 3-oxobutanoate was determined to be 1.069 yrs and 39.029 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:
1.069 yr
at the temperature of:
25 °C

Additional information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2016) prediction model was used to predict the hydrolysis half-life of test compound tert-Butyl 3-oxobutanoate (CAS No. 1694 -31 -1). The estimated half-life of test chemical tert-Butyl 3-oxobutanoate was determined to be 1.069 yrs and 39.029 days at pH 7.0 and 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.