Try beta.chemspider
Methyl [bis(2,2,2-trifluoroethoxy)phosphoryl]acetate
COC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChI=1S/C7H9F6O5P/c1-16-5(14)2-19(15,17-3-6(8,9)10)18-4-7(11,12)13/h2-4H2,1H3
PVSJXEDBEXYLML-UHFFFAOYSA-N
CSID:160740, http://www.chemspider.com/Chemical-Structure.160740.html (accessed 03:31, Apr 24, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.75 (Adapted Stein & Brown method) Melting Pt (deg C): 27.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0283 (Modified Grain method) Subcooled liquid VP: 0.0299 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): 439.5 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7135.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.695E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -4.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2706 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6105 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0689 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3624 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0063 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): 3.99 Pa (0.0299 mm Hg) Log Koa (Koawin est ): 6.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.53E-007 Octanol/air (Koa) model: 6.87E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.72E-005 Mackay model : 6.02E-005 Octanol/air (Koa) model: 5.5E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2260 E-12 cm3/molecule-sec Half-Life = 3.316 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 39.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.37E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2373 Log Koc: 3.375 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec Kb Half-Life at pH 8: 74.282 days Kb Half-Life at pH 7: 2.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.508 (BCF = 3.221) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 3.25E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3215 hours (134 days) Half-Life from Model Lake : 3.522E+004 hours (1468 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1 79.6 1000 Water 40.1 4.32e+003 1000 Soil 58.8 8.64e+003 1000 Sediment 0.109 3.89e+004 0 Persistence Time: 1.43e+003 hr
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