- 1 of 1 defined stereocentres
(1S)-2,2,2-Trifluoro-1-phenylethanol
c1ccc(cc1)[C@@H](C(F)(F)F)O
InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H/t7-/m0/s1
VNOMEAQPOMDWSR-ZETCQYMHSA-N
CSID:1214488, http://www.chemspider.com/Chemical-Structure.1214488.html (accessed 12:13, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 193.06 (Adapted Stein & Brown method) Melting Pt (deg C): -8.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.112 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4360 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1600.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.954E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -4.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4301 Biowin2 (Non-Linear Model) : 0.0958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4789 (weeks-months) Biowin4 (Primary Survey Model) : 3.4536 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4327 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7430 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): 13.3 Pa (0.1 mm Hg) Log Koa (Koawin est ): 5.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E-007 Octanol/air (Koa) model: 2.15E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.13E-006 Mackay model : 1.8E-005 Octanol/air (Koa) model: 1.72E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.2480 E-12 cm3/molecule-sec Half-Life = 2.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.457 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 108.9 Log Koc: 2.037 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 = 0.120 (BCF = 1.318) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 2.27E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 343.7 hours (14.32 days) Half-Life from Model Lake : 3860 hours (160.8 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.78 48.9 1000 Water 32.3 900 1000 Soil 65.8 1.8e+003 1000 Sediment 0.113 8.1e+003 0 Persistence Time: 797 hr
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