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[1-(3-Buten-1-yloxy)-2,2,2-trifluoroethyl]benzene
C=CCCOC(c1ccccc1)C(F)(F)F
InChI=1S/C12H13F3O/c1-2-3-9-16-11(12(13,14)15)10-7-5-4-6-8-10/h2,4-8,11H,1,3,9H2
PDAHLPZJDZYXNB-UHFFFAOYSA-N
CSID:2797734, http://www.chemspider.com/Chemical-Structure.2797734.html (accessed 14:54, Jun 14, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 223.18 (Adapted Stein & Brown method) Melting Pt (deg C): 2.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.111 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.97 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9548 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.593E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -1.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1018 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1908 (months ) Biowin4 (Primary Survey Model) : 3.2363 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2295 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1844 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): 13.9 Pa (0.104 mm Hg) Log Koa (Koawin est ): 5.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E-007 Octanol/air (Koa) model: 4.12E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.81E-006 Mackay model : 1.73E-005 Octanol/air (Koa) model: 3.3E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.8968 E-12 cm3/molecule-sec Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.576 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2375 Log Koc: 3.376 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 = 2.338 (BCF = 217.6) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 0.00127 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.248 hours Half-Life from Model Lake : 151.8 hours (6.323 days) Removal In Wastewater Treatment: Total removal: 49.47 percent Total biodegradation: 0.23 percent Total sludge adsorption: 23.50 percent Total to Air: 25.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.356 5.45 1000 Water 7.72 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 2 1.3e+004 0 Persistence Time: 1.22e+003 hr
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