Anisyl formate

Hydrolysis

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:

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: (4-methoxyphenyl)methyl formate
- Molecular formula: C9H10O3
- Molecular weight: 166.175 g/mol
- Smiles notation: c1(ccc(OC)cc1)COC=O
- InChl: 1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3
- 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:

1.616 d

Type:

other: estimated data

Remarks on result:

other: Hydrolysis rate constant is 49.65 L/mol-sec

Key result

pH:

8

Temp.:

25 °C

DT50:

3.878 h

Type:

other: estimated data

Remarks on result:

other: Hydrolysis rate constant is 49.65 L/mol-sec

HYDROWIN Program (v2.00) Results:

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

SMILES : O=COCc(ccc(OC)c1)c1

CHEM : Benzenemethanol, 4-methoxy-, formate

MOL FOR: C9 H10 O3

MOL WT : 166.18

--------------------------- 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: -H

** R2: -CH2-Phenyl

Kb hydrolysis at atom # 2: 4.965E+001 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 4.965E+001 L/mol-sec

Kb Half-Life at pH 8: 3.878 hours

Kb Half-Life at pH 7: 1.616 days

Validity criteria fulfilled:

not specified

Conclusions:

The estimated half-life of (4-methoxyphenyl)methyl formate was estimated to be 1.616 days at pH 7.0 and 3.878 hrs at pH 8.0 (at 25 deg C), indicating that it is moderate to slow 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 (4-methoxyphenyl)methyl formate (CAS No. 122 -91 -8). The estimated half-life of (4-methoxyphenyl)methyl formate was estimated to be 1.616 days at pH 7.0 and 3.878 hrs at pH 8.0 (at 25 deg C), indicating that it is moderate to slow 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 (4-methoxyphenyl)methyl formate (CAS No. 122 -91 -8). The estimated half-life of (4-methoxyphenyl)methyl formate was estimated to be 1.616 days at pH 7.0 and 3.878 hrs at pH 8.0 (at 25 deg C), indicating that it is moderate to slow hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

1.616 d

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 (4-methoxyphenyl)methyl formate (CAS No. 122 -91 -8). The estimated half-life of (4-methoxyphenyl)methyl formate was estimated to be 1.616 days at pH 7.0 and 3.878 hrs at pH 8.0 (at 25 deg C), indicating that it is moderate to slow hydrolysable.