1,4-Butanediyl bis(2,2,2-trifluoroethanesulfonate)
C(CCOS(=O)(=O)CC(F)(F)F)COS(=O)(=O)CC(F)(F)F
InChI=1S/C8H12F6O6S2/c9-7(10,11)5-21(15,16)19-3-1-2-4-20-22(17,18)6-8(12,13)14/h1-6H2
DAWNBKJYEPYYJD-UHFFFAOYSA-N
CSID:143844, http://www.chemspider.com/Chemical-Structure.143844.html (accessed 17:35, Apr 19, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.31 (Adapted Stein & Brown method) Melting Pt (deg C): 132.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-006 (Modified Grain method) Subcooled liquid VP: 5.11E-005 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): 419.9 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 128.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.64E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.103E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -5.637 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4753 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3284 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7474 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0244 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9920 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): 0.00681 Pa (5.11E-005 mm Hg) Log Koa (Koawin est ): 6.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00044 Octanol/air (Koa) model: 1.47E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0157 Mackay model : 0.034 Octanol/air (Koa) model: 0.000118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5671 E-12 cm3/molecule-sec Half-Life = 2.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.104 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0248 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8695 Log Koc: 3.939 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 = 0.177 (BCF = 1.502) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 5.64E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.03E+004 hours (845.8 days) Half-Life from Model Lake : 2.216E+005 hours (9234 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.377 56.2 1000 Water 46.8 4.32e+003 1000 Soil 52.7 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.49e+003 hr
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