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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:
other: Modeling database
Principles of method if other than guideline:
HYDROWIN Program (v2.00) from EPI Suite estimation database
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of the test material: α-bromo-m-toluonitrile
- IUPAC name: 3-(bromomethyl)benzonitrile
- Molecular formula: C8H6BrN
- Molecular weight: 196.046 g/mol
- Smiles: N#Cc1cc(CBr)ccc1
- Inchi: 1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
- Substance type: Organic
- Physical state : Solid crystalline powder (Off white)
Radiolabelling:
not specified
Analytical monitoring:
not specified
Estimation method (if used):
HYDROWIN v2.00
Transformation products:
not specified
Key result
Temp.:
25 °C
DT50:
1.32 h
Type:
not specified
Remarks on result:
other: other details not available
Validity criteria fulfilled:
not specified
Conclusions:
The half life of hydrolysis of test chemical 3-(bromomethyl)benzonitrile was estimated to be 1.32 hrs. Based on this half life value it is concluded that test chemical 3-(bromomethyl)benzonitrile is rapidly hydrolysable.
Executive summary:

Half life of hydrolysis of test chemical 3-(bromomethyl)benzonitrile was estimated by using HYDROWIN Program (v2.00) of EPI suite. The half life of hydrolysis of test chemical 3-(bromomethyl)benzonitrile was estimated to be 1.32 hrs. Based on this half life value it is concluded that test chemical 3-(bromomethyl)benzonitrile is rapidly hydrolysable.

Description of key information

Half life of hydrolysis of test chemical 3-(bromomethyl)benzonitrile was estimated by using HYDROWIN Program (v2.00) of EPI suite. The half life of hydrolysis of test chemical 3-(bromomethyl)benzonitrile was estimated to be 1.32 hrs. Based on this half life value it is concluded that test chemical 3-(bromomethyl)benzonitrile is rapidly hydrolysable.

Key value for chemical safety assessment

Additional information

Predicted data study for target chemical 3-(bromomethyl)benzonitrile (CAS no.28188-41-2) and experimental study for its structurally similar read across chemical is summarized below.

 

In a predicted data study the half life of hydrolysis of test chemical 3-(bromomethyl)benzonitrile was estimated by using HYDROWIN Program (v2.00) of EPI suite. The half life of hydrolysis of test chemical 3-(bromomethyl)benzonitrile was estimated to be 1.32 hrs.

Another supporting experimental study was done from authoritative database (HSDB, 2017) in this study the hydrolysis rate constant of structurally similar read across chemical 1-(bromomethyl)-3-methylbenzene (CAS no. 630-13-3) obtained was 0.000056 /sec and hydrolysis half life is 3.4 hrs at 20 oC for O isomer of read across chemical. Another hydrolysis rate constant value of read across chemical determined was 0.00256/sec and half life of hydrolysis is 4.3 mins at 25 oC for p isomer. Based on the half life of hydrolysis value at 25 oC it is concluded that this read across chemical is rapidly hydrolysabe.

On the basis of half life value determined by both the studies it is concluded that test chemical 3-(bromomethyl)benzonitrile is expected to be rapidly hydrolysable.