Methyl non-2-enoate

Hydrolysis

Link to relevant study record(s)

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: methyl (2E)-non-2-enoate
- Molecular formula: C10H18O2
- Molecular weight: 170.25 g/mol
- Smiles notation: C(\C=C\C(OC)=O)CCCCC
- InChl: 1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8+
- 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:

23.48 yr

Type:

other: estimated data

Remarks on result:

other: Hydrolysis rate constant is 0.009354 L/mol-sec.

Key result

pH:

8

Temp.:

25 °C

DT50:

2.348 yr

Type:

other: estimated data

Remarks on result:

other: Hydrolysis rate constant is 0.009354 L/mol-sec.

HYDROWIN Program (v2.00) Results:

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

SMILES : O=C(OC)C=CCCCCCC

CHEM : 2-Nonenoic acid, methyl ester

MOL FOR: C10 H18 O2

MOL WT : 170.25

--------------------------- 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: -CH=CH-CH2-CH3

R2: -CH3

Kb hydrolysis at atom # 2: 9.354E-003 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec

Kb Half-Life at pH 8: 2.348 years

Kb Half-Life at pH 7: 23.480 years

Validity criteria fulfilled:

not specified

Conclusions:

The estimated half-life of methyl (2E)-non-2-enoate was estimated to be 2.348 yrs and 23.480 yrs at pH 8.0 & 7.0, respectively (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 methyl (2E)-non-2-enoate (CAS No. 111 -79 -5). The estimated half-life of methyl (2E)-non-2-enoate was estimated to be 2.348 yrs and 23.480 yrs at pH 8.0 & 7.0, respectively (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 methyl (2E)-non-2-enoate (CAS No. 111 -79 -5). The estimated half-life of methyl (2E)-non-2-enoate was estimated to be 2.348 yrs and 23.480 yrs at pH 8.0 & 7.0, respectively (at 25 deg C), indicating that it is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

23.48 yr

at the temperature of:

25 °C

Additional information

Predicted data for the target chemical methyl (2E)-non-2-enoate (CAS No. 111-79-5) and 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 aprediction done using the HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) was used to predict the hydrolysis half-life of test compound methyl (2E)-non-2-enoate (CAS No. 111 -79 -5). The estimated half-life of methyl (2E)-non-2-enoate was estimated to be 2.348 yrs and 23.480 yrs at pH 8.0 & 7.0, respectively (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 Methyl Octanoate (CAS no. 111-11-5), the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical Methyl Octanoate. The second order hydrolysis rate constant of Methyl Octanoate was determined to be 0.063 L/mol-sec with a corresponding half-lives of 3.3 yrs and 121 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that the chemical Methyl Octanoate is not hydrolysable.

 

For theread across substance Hexyl acetate (CAS no. 142-92-7), the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical Hexyl acetate. The second order hydrolysis rate constant of Hexyl acetate was determined to be 0.10L/mol-sec with a corresponding half-lives of 2.1 yrs and 78 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that the chemical Hexyl acetate is not hydrolysable.

 

On the basis of the above results for target chemical methyl (2E)-non-2-enoate (fromEPI Suite, 2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the target chemical methyl (2E)-non-2 -enoate is not hydrolysable.