- 1 of 1 defined stereocentres
(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-ol
FC(F)(F)c1cccc(c1)C[C@H](O)C
InChI=1S/C10H11F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14H,5H2,1H3/t7-/m1/s1
WNIKNSNYJWTSDT-SSDOTTSWSA-N
CSID:8009983, http://www.chemspider.com/Chemical-Structure.8009983.html (accessed 23:18, Apr 18, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 231.69 (Adapted Stein & Brown method) Melting Pt (deg C): 19.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0105 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 409.8 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 160.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.884E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -3.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3433 Biowin2 (Non-Linear Model) : 0.0205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3201 (weeks-months) Biowin4 (Primary Survey Model) : 3.3397 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2449 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2199 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): 1.3 Pa (0.00977 mm Hg) Log Koa (Koawin est ): 6.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E-006 Octanol/air (Koa) model: 1.61E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.32E-005 Mackay model : 0.000184 Octanol/air (Koa) model: 0.000129 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.5410 E-12 cm3/molecule-sec Half-Life = 1.015 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 318.7 Log Koc: 2.503 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 = 0.919 (BCF = 8.305) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 3.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 252.7 hours (10.53 days) Half-Life from Model Lake : 2877 hours (119.9 days) Removal In Wastewater Treatment: Total removal: 5.46 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.16 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.85 24.4 1000 Water 19.5 900 1000 Soil 79.2 1.8e+003 1000 Sediment 0.398 8.1e+003 0 Persistence Time: 1.02e+003 hr
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