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Ethyl 2-(trifluoromethyl)benzoate
CCOC(=O)c1ccccc1C(F)(F)F
InChI=1S/C10H9F3O2/c1-2-15-9(14)7-5-3-4-6-8(7)10(11,12)13/h3-6H,2H2,1H3
BQLMZZVRHPZRBQ-UHFFFAOYSA-N
CSID:455180, http://www.chemspider.com/Chemical-Structure.455180.html (accessed 13:30, Aug 5, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 221.17 (Adapted Stein & Brown method) Melting Pt (deg C): 15.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.123 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 55.39 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.375E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -1.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2974 Biowin2 (Non-Linear Model) : 0.1572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3443 (weeks-months) Biowin4 (Primary Survey Model) : 3.4875 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5416 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5726 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 15.3 Pa (0.115 mm Hg) Log Koa (Koawin est ): 5.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E-007 Octanol/air (Koa) model: 2.85E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.07E-006 Mackay model : 1.57E-005 Octanol/air (Koa) model: 2.28E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7571 E-12 cm3/molecule-sec Half-Life = 6.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 73.049 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.14E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1042 Log Koc: 3.018 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.827 (BCF = 67.2) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 0.000401 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.664 hours Half-Life from Model Lake : 163.8 hours (6.826 days) Removal In Wastewater Treatment: Total removal: 22.38 percent Total biodegradation: 0.13 percent Total sludge adsorption: 8.10 percent Total to Air: 14.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.47 146 1000 Water 12.6 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.544 8.1e+003 0 Persistence Time: 834 hr
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