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6-(Methoxycarbonyl)-1-methylquinolinium
C[n+]1cccc2c1ccc(c2)C(=O)OC
InChI=1S/C12H12NO2/c1-13-7-3-4-9-8-10(12(14)15-2)5-6-11(9)13/h3-8H,1-2H3/q+1
WPEYLNNCSUNYDN-UHFFFAOYSA-N
CSID:161547, http://www.chemspider.com/Chemical-Structure.161547.html (accessed 14:36, Jun 16, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.03 (Adapted Stein & Brown method) Melting Pt (deg C): 89.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000152 (Modified Grain method) Subcooled liquid VP: 0.000634 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): 297.3 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8009.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.360E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -5.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8254 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8925 (weeks ) Biowin4 (Primary Survey Model) : 3.7849 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5044 Biowin6 (MITI Non-Linear Model): 0.4733 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2762 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): 0.0845 Pa (0.000634 mm Hg) Log Koa (Koawin est ): 7.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.55E-005 Octanol/air (Koa) model: 2.15E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00128 Mackay model : 0.00283 Octanol/air (Koa) model: 0.00172 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.0804 E-12 cm3/molecule-sec Half-Life = 2.621 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.456 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00206 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1423 Log Koc: 3.153 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.244 (BCF = 17.55) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 9.46E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8803 hours (366.8 days) Half-Life from Model Lake : 9.615E+004 hours (4006 days) Removal In Wastewater Treatment: Total removal: 3.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.11 62.9 1000 Water 21.2 360 1000 Soil 77.5 720 1000 Sediment 0.155 3.24e+003 0 Persistence Time: 625 hr
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