1,3-Difluoroacetone
C(C(=O)CF)F
InChI=1S/C3H4F2O/c4-1-3(6)2-5/h1-2H2
HKIPCXRNASWFRU-UHFFFAOYSA-N
CSID:198777, http://www.chemspider.com/Chemical-Structure.198777.html (accessed 06:47, Apr 16, 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) = -0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 49.87 (Adapted Stein & Brown method) Melting Pt (deg C): -91.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 308 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.436e+005 log Kow used: -0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.565E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.35 (KowWin est) Log Kaw used: -2.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7096 Biowin2 (Non-Linear Model) : 0.7721 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9688 (weeks ) Biowin4 (Primary Survey Model) : 3.6898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6836 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4962 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.07E+004 Pa (305 mm Hg) Log Koa (Koawin est ): 1.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.38E-011 Octanol/air (Koa) model: 1.37E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.66E-009 Mackay model : 5.9E-009 Octanol/air (Koa) model: 1.09E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1317 E-12 cm3/molecule-sec Half-Life = 81.218 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.28E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.395 Log Koc: 0.869 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: -0.35 (estimated) Volatilization from Water: Henry LC: 0.000196 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.887 hours Half-Life from Model Lake : 123.7 hours (5.155 days) Removal In Wastewater Treatment: Total removal: 10.38 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.62 percent Total to Air: 8.67 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 25.8 1.95e+003 1000 Water 43 360 1000 Soil 31.1 720 1000 Sediment 0.079 3.24e+003 0 Persistence Time: 236 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 49.87 (Adapted Stein & Brown method) Melting Pt (deg C): -91.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 308 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.436e+005 log Kow used: -0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.565E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.35 (KowWin est) Log Kaw used: -2.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7096 Biowin2 (Non-Linear Model) : 0.7721 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9688 (weeks ) Biowin4 (Primary Survey Model) : 3.6898 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6836 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4962 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.07E+004 Pa (305 mm Hg) Log Koa (Koawin est ): 1.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.38E-011 Octanol/air (Koa) model: 1.37E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.66E-009 Mackay model : 5.9E-009 Octanol/air (Koa) model: 1.09E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1317 E-12 cm3/molecule-sec Half-Life = 81.218 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.28E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.395 Log Koc: 0.869 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: -0.35 (estimated) Volatilization from Water: Henry LC: 0.000196 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.887 hours Half-Life from Model Lake : 123.7 hours (5.155 days) Removal In Wastewater Treatment: Total removal: 10.38 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.62 percent Total to Air: 8.67 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 25.8 1.95e+003 1000 Water 43 360 1000 Soil 31.1 720 1000 Sediment 0.079 3.24e+003 0 Persistence Time: 236 hr
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