Try beta.chemspider
1,1,1-Trifluorohexane
CCCCCC(F)(F)F
InChI=1S/C6H11F3/c1-2-3-4-5-6(7,8)9/h2-5H2,1H3
XRKOOHTZZDPJNE-UHFFFAOYSA-N
CSID:10732854, http://www.chemspider.com/Chemical-Structure.10732854.html (accessed 21:52, Jul 6, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 53.62 (Adapted Stein & Brown method) Melting Pt (deg C): -96.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 267 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.41 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E+000 atm-m3/mole Group Method: 4.06E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.730E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: 1.990 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2688 Biowin2 (Non-Linear Model) : 0.0569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6748 (weeks-months) Biowin4 (Primary Survey Model) : 3.6402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5454 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5427 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): 3.53E+004 Pa (265 mm Hg) Log Koa (Koawin est ): 1.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.49E-011 Octanol/air (Koa) model: 1.26E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.07E-009 Mackay model : 6.79E-009 Octanol/air (Koa) model: 1.01E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2238 E-12 cm3/molecule-sec Half-Life = 2.532 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.388 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.93E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 606.3 Log Koc: 2.783 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.913E-014 L/mol-sec Kb Half-Life at pH 8: 1.148E+012 years Kb Half-Life at pH 7: 1.148E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.152 (BCF = 141.9) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 4.06 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.208 hours Half-Life from Model Lake : 112.4 hours (4.685 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.94 percent Total biodegradation: 0.04 percent Total sludge adsorption: 10.12 percent Total to Air: 89.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 31.2 60.8 1000 Water 60.5 900 1000 Soil 1.29 1.8e+003 1000 Sediment 7.04 8.1e+003 0 Persistence Time: 129 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight