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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:
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:
- IUPAC name: methyl nicotinate
- Molecular formula: C7H7NO2
- Molecular weight: 137.137 g/mol
- Smiles notation: c1(C(OC)=O)cccnc1
- InChl: 1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Analytical monitoring:
not required
Estimation method (if used):
HYDROWIN v2.00
Transformation products:
not specified
Key result
pH:
7
Temp.:
25 °C
DT50:
5.494 yr
Type:
other: estimated
Remarks on result:
other: Hydrolysis rate constant is 0.0398 L/mol-sec
Key result
pH:
8
Temp.:
25 °C
DT50:
200.67 d
Type:
other: estimated
Remarks on result:
other: Hydrolysis rate constant is 0.0398 L/mol-sec

HYDROWIN Program (v2.00) Results:

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

SMILES : O=C(OC)c(cccn1)c1

CHEM : 3-Pyridinecarboxylic acid, methyl ester

MOL FOR: C7 H7 N1 O2

MOL WT : 137.14

--------------------------- 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: -Phenyl

R2: -CH3

Kb hydrolysis at atom # 2: 3.998E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec

Kb Half-Life at pH 8: 200.670 days

Kb Half-Life at pH 7: 5.494 years

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of Methyl nicotinate was estimated to be 5.494 yrs and 200.670 days 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 Methyl nicotinate (CAS No. 93 -60 -7). The estimated half-life of Methyl nicotinate was estimated to be 5.494 yrs and 200.670 days 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 Methyl nicotinate (CAS No. 93 -60 -7). The estimated half-life of Methyl nicotinate was estimated to be 5.494 yrs and 200.670 days 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:
5.494 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 Methyl nicotinate (CAS No. 93 -60 -7). The estimated half-life of Methyl nicotinate was estimated to be 5.494 yrs and 200.670 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not hydrolysable.