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1-Acetoxy-4-ethoxy-2,3-dimethylpyridinium
O=C(O[n+]1ccc(OCC)c(c1C)C)C
InChI=1S/C11H16NO3/c1-5-14-11-6-7-12(15-10(4)13)9(3)8(11)2/h6-7H,5H2,1-4H3/q+1
GGWIBYQQNLOATQ-UHFFFAOYSA-N
CSID:8763408, http://www.chemspider.com/Chemical-Structure.8763408.html (accessed 23:28, Jun 15, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.48 (Adapted Stein & Brown method) Melting Pt (deg C): 74.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00103 (Modified Grain method) Subcooled liquid VP: 0.00306 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): 663.9 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14372 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.292E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8887 Biowin2 (Non-Linear Model) : 0.9685 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5267 (weeks-months) Biowin4 (Primary Survey Model) : 3.4845 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4315 Biowin6 (MITI Non-Linear Model): 0.2894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0535 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): 0.408 Pa (0.00306 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.35E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000266 Mackay model : 0.000588 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.5463 E-12 cm3/molecule-sec Half-Life = 0.547 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000427 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 341.3 Log Koc: 2.533 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec Kb Half-Life at pH 8: 6.143 days Kb Half-Life at pH 7: 61.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.892 (BCF = 7.803) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 4.29E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1979 hours (82.48 days) Half-Life from Model Lake : 2.172E+004 hours (904.8 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.585 13.1 1000 Water 28.7 900 1000 Soil 70.6 1.8e+003 1000 Sediment 0.121 8.1e+003 0 Persistence Time: 871 hr
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