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N,N,N-Triethyl-2-[(2-methylbenzoyl)oxy]ethanaminium
CC[N+](CC)(CC)CCOC(=O)c1ccccc1C
InChI=1S/C16H26NO2/c1-5-17(6-2,7-3)12-13-19-16(18)15-11-9-8-10-14(15)4/h8-11H,5-7,12-13H2,1-4H3/q+1
CRLOXUMRZKTAMR-UHFFFAOYSA-N
CSID:366616, http://www.chemspider.com/Chemical-Structure.366616.html (accessed 23:57, Apr 26, 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) = -0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.45 (Adapted Stein & Brown method) Melting Pt (deg C): 207.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-010 (Modified Grain method) Subcooled liquid VP: 5.07E-008 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): 7.403e+004 log Kow used: -0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.758E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.67 (KowWin est) Log Kaw used: -12.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8505 Biowin2 (Non-Linear Model) : 0.9804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6803 (weeks-months) Biowin4 (Primary Survey Model) : 3.6267 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5827 Biowin6 (MITI Non-Linear Model): 0.6428 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2920 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): 6.76E-006 Pa (5.07E-008 mm Hg) Log Koa (Koawin est ): 11.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.444 Octanol/air (Koa) model: 0.191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 0.938 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.8641 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.141 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4432 Log Koc: 3.647 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.67 (estimated) Volatilization from Water: Henry LC: 6.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.412E+011 hours (5.885E+009 days) Half-Life from Model Lake : 1.541E+012 hours (6.42E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.35e-006 6.28 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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