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1-{[2-(Ethoxycarbonyl)-2-propen-1-yl]oxy}-2-methylpyridinium
CCOC(=O)C(=C)CO[n+]1ccccc1C
InChI=1S/C12H16NO3/c1-4-15-12(14)10(2)9-16-13-8-6-5-7-11(13)3/h5-8H,2,4,9H2,1,3H3/q+1
GUXUPBXCQHWVDC-UHFFFAOYSA-N
CSID:17621331, http://www.chemspider.com/Chemical-Structure.17621331.html (accessed 03:24, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.21 (Adapted Stein & Brown method) Melting Pt (deg C): 72.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000655 (Modified Grain method) Subcooled liquid VP: 0.00183 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): 319.1 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7110.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.003E-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) : 0.8706 Biowin2 (Non-Linear Model) : 0.9891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7734 (weeks ) Biowin4 (Primary Survey Model) : 3.6875 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5806 Biowin6 (MITI Non-Linear Model): 0.5692 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0798 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): 0.244 Pa (0.00183 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000444 Mackay model : 0.000983 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.4510 E-12 cm3/molecule-sec Half-Life = 0.404 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.852 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.000713 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2402 Log Koc: 3.381 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.214E-003 L/mol-sec Kb Half-Life at pH 8: 6.834 years Kb Half-Life at pH 7: 68.343 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.122 (BCF = 13.25) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 6E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1456 hours (60.65 days) Half-Life from Model Lake : 1.6E+004 hours (666.8 days) Removal In Wastewater Treatment: Total removal: 2.81 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.658 6.92 1000 Water 27.8 360 1000 Soil 71.3 720 1000 Sediment 0.159 3.24e+003 0 Persistence Time: 449 hr
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