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1-Acetoxy-4-isopropoxy-2,3-dimethylpyridinium
O=C(O[n+]1ccc(OC(C)C)c(c1C)C)C
InChI=1S/C12H18NO3/c1-8(2)15-12-6-7-13(16-11(5)14)10(4)9(12)3/h6-8H,1-5H3/q+1
JTIPDHUHQJOKGF-UHFFFAOYSA-N
CSID:8716326, http://www.chemspider.com/Chemical-Structure.8716326.html (accessed 10:01, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.44 (Adapted Stein & Brown method) Melting Pt (deg C): 76.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000733 (Modified Grain method) Subcooled liquid VP: 0.00223 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): 246.3 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7461.1 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]: 8.782E-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) : 0.8820 Biowin2 (Non-Linear Model) : 0.9618 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4957 (weeks-months) Biowin4 (Primary Survey Model) : 3.4642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2901 Biowin6 (MITI Non-Linear Model): 0.1403 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3249 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): 0.297 Pa (0.00223 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000364 Mackay model : 0.000807 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.5414 E-12 cm3/molecule-sec Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.025 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000585 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 527.6 Log Koc: 2.722 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 = 1.214 (BCF = 16.36) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 8.78E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 999.9 hours (41.66 days) Half-Life from Model Lake : 1.103E+004 hours (459.7 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.96 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.441 10.1 1000 Water 23.1 900 1000 Soil 76.3 1.8e+003 1000 Sediment 0.186 8.1e+003 0 Persistence Time: 952 hr
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