Try beta.chemspider
1,1,1-Trifluoro-3-methylbutane
CC(C)CC(F)(F)F
InChI=1S/C5H9F3/c1-4(2)3-5(6,7)8/h4H,3H2,1-2H3
CONTVCYXDSFGMN-UHFFFAOYSA-N
CSID:120030, http://www.chemspider.com/Chemical-Structure.120030.html (accessed 16:09, May 22, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 11.24 (Adapted Stein & Brown method) Melting Pt (deg C): -122.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E+003 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 35.96 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 130.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E+000 atm-m3/mole Group Method: 3.46E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.507E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: 1.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1671 Biowin2 (Non-Linear Model) : 0.0115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4075 (weeks-months) Biowin4 (Primary Survey Model) : 3.3914 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3886 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5371 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): 1.63E+005 Pa (1.22E+003 mm Hg) Log Koa (Koawin est ): 1.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E-011 Octanol/air (Koa) model: 4.6E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.66E-010 Mackay model : 1.48E-009 Octanol/air (Koa) model: 3.68E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.8023 E-12 cm3/molecule-sec Half-Life = 3.817 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 45.802 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.07E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 275.5 Log Koc: 2.440 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.578E-014 L/mol-sec Kb Half-Life at pH 8: 1.392E+012 years Kb Half-Life at pH 7: 1.392E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.717 (BCF = 52.13) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 3.46 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.146 hours Half-Life from Model Lake : 106.7 hours (4.445 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.93 percent Total biodegradation: 0.03 percent Total sludge adsorption: 3.34 percent Total to Air: 96.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 37.6 91.6 1000 Water 59.8 900 1000 Soil 0.765 1.8e+003 1000 Sediment 1.87 8.1e+003 0 Persistence Time: 131 hr
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