2-(Octanoylsulfanyl)ethyl 2-(trimethylammonio)ethyl phosphate
CCCCCCCC(=O)SCCOP(=O)([O-])OCC[N+](C)(C)C
InChI=1S/C15H32NO5PS/c1-5-6-7-8-9-10-15(17)23-14-13-21-22(18,19)20-12-11-16(2,3)4/h5-14H2,1-4H3
TYFWAKJPLMLLTC-UHFFFAOYSA-N
CSID:112941, http://www.chemspider.com/Chemical-Structure.112941.html (accessed 13:39, Oct 2, 2023)
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) = -1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-010 (Modified Grain method) Subcooled liquid VP: 7.58E-010 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): 4.064e+004 log Kow used: -1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.432 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-cationic Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.135E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.10 (KowWin est) Log Kaw used: -19.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6796 Biowin2 (Non-Linear Model) : 0.3993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6788 (weeks-months) Biowin4 (Primary Survey Model) : 3.5823 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0965 Biowin6 (MITI Non-Linear Model): 0.0282 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0223 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): 1.01E-007 Pa (7.58E-010 mm Hg) Log Koa (Koawin est ): 18.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.7 Octanol/air (Koa) model: 1.32E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.3275 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.93E+004 Log Koc: 4.594 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: -1.10 (estimated) Volatilization from Water: Henry LC: 3.61E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.122E+018 hours (1.301E+017 days) Half-Life from Model Lake : 3.405E+019 hours (1.419E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.79e-012 3.28 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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