3-Methyl-1-[4-(trifluoromethyl)phenyl]-1-butanone
FC(F)(F)c1ccc(C(=O)CC(C)C)cc1 CopyCopied
InChI=1S/C12H13F3O/c1-8(2)7-11(16)9-3-5-10(6-4-9)12(13,14)15/h3-6,8H,7H2,1-2H3 CopyCopied
ZZMMGNSGIPPFKM-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 241.35 (Adapted Stein & Brown method) Melting Pt (deg C): 28.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0385 (Modified Grain method) Subcooled liquid VP: 0.0414 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.84 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0089 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.076E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -2.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1243 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1549 (months ) Biowin4 (Primary Survey Model) : 3.2189 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2295 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2365 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): 5.52 Pa (0.0414 mm Hg) Log Koa (Koawin est ): 6.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.43E-007 Octanol/air (Koa) model: 3.31E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.96E-005 Mackay model : 4.35E-005 Octanol/air (Koa) model: 2.65E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0312 E-12 cm3/molecule-sec Half-Life = 1.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.212 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.16E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1816 Log Koc: 3.259 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.568 (BCF = 36.99) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 0.000199 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.013 hours Half-Life from Model Lake : 192.8 hours (8.034 days) Removal In Wastewater Treatment: Total removal: 36.85 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.56 percent Total to Air: 5.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.929 28.4 1000 Water 8.57 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 2.83 1.3e+004 0 Persistence Time: 1.52e+003 hr
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