Try beta.chemspider
2-(1,1,2,2-Tetrafluoroethoxy)benzoic acid
c1ccc(c(c1)C(=O)O)OC(C(F)F)(F)F
InChI=1S/C9H6F4O3/c10-8(11)9(12,13)16-6-4-2-1-3-5(6)7(14)15/h1-4,8H,(H,14,15)
SKLLNTQHBPZMDI-UHFFFAOYSA-N
CSID:2058777, http://www.chemspider.com/Chemical-Structure.2058777.html (accessed 21:01, Apr 25, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.02 (Adapted Stein & Brown method) Melting Pt (deg C): 76.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00182 (Modified Grain method) Subcooled liquid VP: 0.0056 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): 85.34 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.718 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.682E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -5.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7590 Biowin2 (Non-Linear Model) : 0.9292 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4905 (weeks-months) Biowin4 (Primary Survey Model) : 3.4356 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6952 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3979 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): 0.747 Pa (0.0056 mm Hg) Log Koa (Koawin est ): 8.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.02E-006 Octanol/air (Koa) model: 3.94E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000145 Mackay model : 0.000321 Octanol/air (Koa) model: 0.00314 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4826 E-12 cm3/molecule-sec Half-Life = 1.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.131 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 136 Log Koc: 2.134 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 = 0.500 (BCF = 3.162) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 1.33E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6795 hours (283.1 days) Half-Life from Model Lake : 7.425E+004 hours (3094 days) Removal In Wastewater Treatment: Total removal: 5.22 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.493 30.3 1000 Water 16.5 900 1000 Soil 82.7 1.8e+003 1000 Sediment 0.329 8.1e+003 0 Persistence Time: 1.29e+003 hr
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