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EC number: 207-074-5 | CAS number: 431-47-0
Hydrolysis
Administrative data
Link to relevant study record(s)
- 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:
- HYDROWIN Program (v2.00) from EPI Suite estimation database
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name (IUPAC): methyl trifluoroacetate
- Name of test material (as cited in study report): methyl trifluoroacetate
- Molecular formula:
C3H3F3O2
- Molecular weight: 128.049g/mol
- Smiles notation): C(C(OC)=O)(F)(F)F
- InChl : 1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3
- 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:
- 8
- Temp.:
- 25 °C
- DT50:
- 1.086 min
- Type:
- not specified
- Remarks on result:
- other: Hydrolysis rate constant = 1.064E +004 L/mol / sec
- Key result
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- 10.855 min
- Type:
- not specified
- Remarks on result:
- other: details not available
- Details on results:
- The hydrolysis rate constant for chemical Methyl trifluoroacete was 1.064E+004 L/ mol / sec at pH 8.0 and at temperature 25 deg.C. The half life at pH 8.0 was 1.086 min and at pH7.0 was 10.855 min.
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The hydrolysis rate constant and half life of hydrolysis of test chemical methyl trifluoroacetate was estimated by EPI Suite ( HydroWin). The Hydrolysis rate constant estimated was 1.064E+004 L/mol/sec at pH greater than 8. The Half life at pH 8 estimated was 1.086 min and half life at pH 7 estimated was 10.855 min.
- Executive summary:
The hydrolysis rate constant and half life of hydrolysis of test chemical methyl trifluoroacetate ( CAS no. 431 -47 -0) was estimated by EPI Suite ( HydroWin). The Hydrolysis rate constant estimated was 1.064E+004 L/mol/Sec at pH greater than 8. The Half life at pH 8 estimated was 1.086 min and half life at pH 7 estimated was 10.855 min. On the basis of values of half life of hydrolysis of chemical Methyl trifluoroacetate ( CAS no. 431 -47 -0) it shows rapid hydrolysis since both values are less than 2 hrs.
Reference
HYDROWIN Program (v2.00) Results:
================================
SMILES : C(C(=O)(OC))(F)(F)F
CHEM :
MOL FOR: C3 H3 F3 O2
MOL WT : 128.05
--------------------------- HYDROWIN v2.00 Results ---------------------------
ESTER: R1-C(=O)-O-R2 R1: -CF3
R2: -CH3
Kb hydrolysis at atom # 2: 1.064E+004 L/mol-sec
Total Kb for pH > 8 at 25 deg C : 1.064E+004 L/mol-sec
Kb Half-Life at pH 8: 1.086 minutes
Kb Half-Life at pH 7: 10.855 minutes
Description of key information
The hydrolysis rate constant and half life of hydrolysis of test chemical methyl trifluoroacetate ( CAS no. 431 -47 -0) was estimated by EPI Suite ( HydroWin). The Hydrolysis rate constant estimated was 1.064E+004 L/mol/Sec at pH greater than 8. The Half life at pH 8 estimated was 1.086 min and half life at pH 7 estimated was 10.855 min.
Key value for chemical safety assessment
- Half-life for hydrolysis:
- 10.855 min
- at the temperature of:
- 25 °C
Additional information
The hydrolysis rate constant and half life of hydrolysis of test chemical methyl trifluoroacetate ( CAS no. 431 -47 -0) was estimated by EPI Suite ( HydroWin). The Hydrolysis rate constant estimated was 1.064E+004 L/mol/Sec at pH greater than 8. The Half life at pH 8 estimated was 1.086 min and half life at pH 7 estimated was 10.855 min. On the basis of values of half life of hydrolysis of chemical Methyl trifluoroacetate ( CAS no. 431 -47 -0) it shows rapid hydrolysis since both values are less than 2 hrs.
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