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1-(2-Methoxy-2-oxoethyl)-2,5-dimethylpyridinium
Cc1ccc([n+](c1)CC(=O)OC)C
InChI=1S/C10H14NO2/c1-8-4-5-9(2)11(6-8)7-10(12)13-3/h4-6H,7H2,1-3H3/q+1
XHNAOOZBMAUKMC-UHFFFAOYSA-N
CSID:3255011, http://www.chemspider.com/Chemical-Structure.3255011.html (accessed 08:37, Apr 25, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.61 (Adapted Stein & Brown method) Melting Pt (deg C): 51.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00973 (Modified Grain method) Subcooled liquid VP: 0.0171 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): 1104 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26181 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.090E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -4.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9453 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7914 (weeks ) Biowin4 (Primary Survey Model) : 3.6796 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6771 Biowin6 (MITI Non-Linear Model): 0.7672 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0755 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): 2.28 Pa (0.0171 mm Hg) Log Koa (Koawin est ): 6.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-006 Octanol/air (Koa) model: 1.35E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.75E-005 Mackay model : 0.000105 Octanol/air (Koa) model: 0.000108 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9632 E-12 cm3/molecule-sec Half-Life = 5.448 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 65.378 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.64E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 375.1 Log Koc: 2.574 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.830 (BCF = 6.761) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 4.36E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1804 hours (75.17 days) Half-Life from Model Lake : 1.979E+004 hours (824.8 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 3.1 131 1000 Water 28 360 1000 Soil 68.8 720 1000 Sediment 0.0979 3.24e+003 0 Persistence Time: 511 hr
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