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Hydrolysis

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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:
accepted calculation method
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 (as cited in study report): isopropyl 4-hydroxybenzoate
- Molecular formula : C10H12O3
- Molecular weight : 180.202 g/mol
- Smiles notation : c1(C(OC(C)C)=O)ccc(O)cc1
- InChl : 1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
- Substance type:Organic
- Physical state:Solid
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:
48.606 yr
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.04519 L/mol-sec
Key result
pH:
8
Temp.:
25 °C
DT50:
4.861 yr
Type:
other: estimated data
Remarks on result:
other: Hydrolysis rate constant is 0.04519 L/mol-sec

HYDROWIN Program (v2.00) Results:

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

SMILES : Oc1ccc(C(=O)OC(C)C)cc1

CHEM : Benzoic acid, 4-hydroxy-, 1-methylethyl ester

MOL FOR: C10 H12 O3

MOL WT : 180.21

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

ESTER: R1-C(=O)-O-R2 R1: -Phenyl [1 frag]

para: -OH

R2: iso-Propyl-

Kb hydrolysis at atom # 6: 4.519E-003 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 4.519E-003 L/mol-sec

Kb Half-Life at pH 8: 4.861 years

Kb Half-Life at pH 7: 48.606 years

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of isopropyl 4-hydroxybenzoate was estimated to be 48.606 yrs and 4.861 yrs at pH 7 and 8 (at 25 deg C) respectively, 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

isopropyl 4-hydroxybenzoate (CAS No. 4191 -73 -5). The estimated half-life of isopropyl 4-hydroxybenzoate was estimated to be 48.606 yrs and 4.861 yrs at pH 7 and 8 (at 25 deg C) respectively, 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

isopropyl 4-hydroxybenzoate (CAS No. 4191 -73 -5). The estimated half-life of isopropyl 4-hydroxybenzoate was estimated to be 48.606 yrs and 4.861 yrs at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not hydrolysable.

Key value for chemical safety assessment

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

Additional 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

isopropyl 4-hydroxybenzoate (CAS No. 4191 -73 -5). The estimated half-life of isopropyl 4-hydroxybenzoate was estimated to be 48.606 yrs and 4.861 yrs at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not hydrolysable.