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EC number: 207-074-5 | CAS number: 431-47-0
Endpoint summary
Administrative data
Description of key information
Hydrolysis
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.
Biodegradation in water
Estimation Programs Interface Suite (EPI suite, 2017) was run to predict the biodegradation potential of the test compound Methyl trifluoroacetate (CAS no. 431 -47 -0) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical Methyl trifluoroacetate is expected to be not readiliy biodegradable.
Biodegradation in water and sediment
Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound Methyl trifluoroacetate(CAS No.431 -47 -0. If released in to the environment, 43.9% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Methyl trifluoroacetate in water is estimated to be 37.5days (900 hrs). The half-life (37.5 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of Methyl trifluoroacetate in seddiment estimated to be 337.5 days(8100 hrs). however, as the percentage release of test chemical into sediment is less than 1 %(i.e., reported as 0.111%), indicates that Methyl trifluoroacetate is not persistent in sediment.
Biodegradation in soil
The half-life period of Methyl trifluoroacetate (CAS No. 431 -47 -0) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 16.5 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Methyl trifluoroacetate in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of Methyl trifluoroacetate, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.
Bioaccumulation: aquatic/sediment
The BCF value predicted by EPI suiteBCFBAF programme v.3.01for chemical Methyl trifluoroacetate ( CAS No. 431-47-0) is 3.162 L/Kg.this value is far less than 2000 so it is concluded that this test chemical is non bioaccumulative.
Adsorption/desorption
The Koc value estimated for test chemical Methyl trifluroacetate is 13.11 L/Kg by EPI suite KOCWIN model v.2.00 at 25 deg.C and log Koc value is 1.1176.this log Koc Value suggests that chemical Methyl trifluoroacetate shows negligible sorption to soil and sediment and therefore rapid migration to ground water.
Additional information
Hydrolysis
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.
Biodegradation in water
Predicted data for the target compound methyl 2,2,2-trifluoroacetate (CAS No. 431-47-0) and supporting weight of evidence study for its read across substance were reviewed for the biodegradation end point which are summarized as below:
In a prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound methyl 2,2,2-trifluoroacetate (CAS No. 431-47-0) in the presence of mixed populations of environmental microorganisms was estimated.The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical Methyl trifluoroacetate is expected to be not readily biodegradable.
In a supporting weight of evidence study from secondary source (NTRL report, 1993) for the read across chemical Sodium trifluoroacetate (CAS no. 2923-18-4), the experiment was performed to test biodegradability of read across chemical Sodium trifluoroacetate in water for 77 days. The test was conducted in closed BOD bottles using secondary activated sludge at concentration 2 mg dry wt /L as inoculums in dark at temperature 21oC. The initial concentration of test chemical taken was 20mg/L. The sampling was done at every week and oxygen consumption was measured by oxygen meter. With the help of oxygen consumption rate ThOD was calculated using formula. Sodium Acetate was used as reference substance. Overall percent biodegradation of read across chemical Sodium trifluoroacetate observed was 0%. So it is concluded that the chemical Sodium trifluoroacetate is not readily biodegradable.
On the basis of above results for target chemical methyl 2,2,2-trifluoroacetate (from EPI suite, 2017) and for its read across substance (from secondary source), it can be concluded that the test substance methyl 2,2,2-trifluoroacetate can be expected to be not readily biodegradable in nature.
Biodegradation in water and sediment
Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound Methyl trifluoroacetate(CAS No.431 -47 -0. If released in to the environment, 43.9% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of Methyl trifluoroacetate in water is estimated to be 37.5days (900 hrs). The half-life (37.5 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of Methyl trifluoroacetate in seddiment estimated to be 337.5 days(8100 hrs). however, as the percentage release of test chemical into sediment is less than 1 %(i.e., reported as 0.111%), indicates that Methyl trifluoroacetate is not persistent in sediment.
Biodegradation in soil
The half-life period of Methyl trifluoroacetate (CAS No. 431 -47 -0) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 16.5 % of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of Methyl trifluoroacetate in soil is estimated to be 75 days (1800 hrs). Based on this half-life value of Methyl trifluoroacetate, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is low.
On the basis of available information, the test substance methyl 2,2,2-trifluoroacetate can be considered to be not readily biodegradable in nature.
Bioaccumulation: aquatic/sediment
Various predicted data for the target compound methyl 2,2,2-trifluoroacetate (CAS No. 431-47-0) and supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017), the bioconcentration factor (BCF) was estimated of test chemical methyl 2,2,2-trifluoroacetate(CAS No. 431-47-0). The bioconcentration factor (BCF) ofmethyl 2,2,2-trifluoroacetatewas estimated to be 3.162 L/kg whole body w.w (at 25 deg C).
In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) module (ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017) Bio-concentration Factor over the entire pH scale of the test substance methyl 2,2,2-trifluoroacetate estimated to be 1.41 dimensionless.
Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017), the biocentration factor (BCF) for target chemical Methyl trifluoroacetate (CAS no.431 -47-0) was predicted to be 2.05 dimensionless at pH range 1 -10 at temperature 25 deg. C.
From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the bioaccumulation i.e BCF for test substance Methyl trifluoroacetate was estimated to be 2.37dimensionless .
Using Chemspider-ACD/Phychem suite prediction model the bioconcentration factor (BCF) for target chemical Methyl trifluoroacetate (CAS no. 431 -47 -0) was estimated to be 2.35 at pH 5.5 and 7.4 at temperature 25 deg. C.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Trifluoroacetic acid (CAS no. 76-05-1), the BCF value for chemical trifluoroacetic acid (CAS no. 76-05-1) was 3 and it is estimated by using log Kow of 0.50 and regression derived equation.
On the basis of above results for target chemicalmethyl 2,2,2-trifluoroacetate(from EPI suite, ACD labs,SciFinder database, CompTox Chemistry Dashboard and ChemSpider,2017) and for its read across substance from authoritative database HSDB, it can be concluded that the BCF value of test substancemethyl 2,2,2-trifluoroacetate ranges from 1.41 – 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4 methyl 2,2,2-trifluoroacetate is not expected to bioaccumulate in the food chain.
Adsorption/desorption
Various predicted data for the target compound methyl 2,2,2-trifluoroacetate (CAS No. 431-47-0) were reviewed for the adsorption end point which are summarized as below:
In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017), the Koc value estimated for test chemical Methyl trifluroacetate is 13.11 L/Kg at 25 deg.C and log Koc value is 1.1176. This log Koc Value suggests that chemical Methyl trifluoroacetate shows negligible sorption to soil and sediment and therefore rapid migration to ground water.
The Soil Adsorption Coefficient i.e Koc value of test substance Methyl trifluoroacetate (CAS no. 431-47-0) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 44.6 (log Koc= 1.6493)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This log Koc value indicates that the test substance has a low sorption to soil and therefore have moderate migration potential to groundwater.
Additionalsoil adsorption co-efficient i.e., Koc value of test chemical methyl trifluoroacetate (CAS no. 431-47-0) was estimatedusing the SciFinder database (American Chemical Society (ACS), 2017) and evaluatedto be 58.2 (log Koc =1.7649) at pH 1-10 at temperature 25 deg.C. This Koc value at all range of pH condition indicates that the substance Methyl trifluoroactate has low sorption to soil and sediment therefore have moderate migration to ground water.
In an another prediction done by using ChemSpider Database (2017),the soil adsorption co-efficient i.e., Koc value of test substance Methyl trifluoroacetate (CAS no. 431-47-0) was estimated to be 64.18 (log Koc=1.8073) at pH 5.5 and 7.4 and temperature 25 deg.C This Koc value at different pH indicates that the chemical Methyl trifluoroacetate has low sorption to soil and sediment and therefore moderate migration to ground water.
From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the adsorption coefficient i.e KOC for test substance Methyl trifluoroacetate (CAS no. 431 -47 -0) was estimated to be 4.93 L/kg (log Koc = 0.69) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance Methyl trifluoroaceta has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.
On the basis of above overall results for target chemicalmethyl 2,2,2-trifluoroacetate(from EPI suite, ACD labs,SciFinder, ChemSpider database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substancemethyl 2,2,2-trifluoroacetate ranges from 4.93 – 64.18 indicating that the test chemical methyl 2,2,2-trifluoroacetate has a negligible to low sorption to soil and sediment and therefore have a rapid to moderate migration potential to groundwater.
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