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N-(2-Ethoxy-2-oxoethyl)-N,N-dimethyl-1-hexadecanaminium
CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)OCC
InChI=1S/C22H46NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(3,4)21-22(24)25-6-2/h5-21H2,1-4H3/q+1
RJIRXFOWROZRFS-UHFFFAOYSA-N
CSID:3400994, http://www.chemspider.com/Chemical-Structure.3400994.html (accessed 13:02, Jun 3, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.55 (Adapted Stein & Brown method) Melting Pt (deg C): 233.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-011 (Modified Grain method) Subcooled liquid VP: 2.01E-009 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): 2.555 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1782e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Surfactants-cationic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.112E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -9.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8604 Biowin2 (Non-Linear Model) : 0.9795 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8496 (weeks ) Biowin4 (Primary Survey Model) : 3.8313 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8274 Biowin6 (MITI Non-Linear Model): 0.9098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3760 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): 2.68E-007 Pa (2.01E-009 mm Hg) Log Koa (Koawin est ): 13.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.2 Octanol/air (Koa) model: 2.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.2537 E-12 cm3/molecule-sec Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.445 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.608E+005 Log Koc: 5.206 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec Kb Half-Life at pH 8: 78.647 days Kb Half-Life at pH 7: 2.153 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.850 (BCF = 70.79) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 1.85E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.976E+007 hours (2.49E+006 days) Half-Life from Model Lake : 6.52E+008 hours (2.717E+007 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.145 6.89 1000 Water 17.6 360 1000 Soil 80.4 720 1000 Sediment 1.89 3.24e+003 0 Persistence Time: 688 hr
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