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1-(2-Ethoxy-2-oxoethyl)-1-methyl-8-methylenedecahydroquinolinium
CCOC(=O)C[N+]1(CCCC2C1C(=C)CCC2)C
InChI=1S/C15H26NO2/c1-4-18-14(17)11-16(3)10-6-9-13-8-5-7-12(2)15(13)16/h13,15H,2,4-11H2,1,3H3/q+1
ZMBOMIRGQYVCPW-UHFFFAOYSA-N
CSID:2520814, http://www.chemspider.com/Chemical-Structure.2520814.html (accessed 23:08, 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) = -0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.57 (Adapted Stein & Brown method) Melting Pt (deg C): 197.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-009 (Modified Grain method) Subcooled liquid VP: 1.79E-007 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): 4.267e+004 log Kow used: -0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.132E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.32 (KowWin est) Log Kaw used: -10.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8016 Biowin2 (Non-Linear Model) : 0.9708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7817 (weeks ) Biowin4 (Primary Survey Model) : 3.7126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5511 Biowin6 (MITI Non-Linear Model): 0.5140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3252 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): 2.39E-005 Pa (1.79E-007 mm Hg) Log Koa (Koawin est ): 10.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.126 Octanol/air (Koa) model: 0.00662 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.82 Mackay model : 0.91 Octanol/air (Koa) model: 0.346 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.3060 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.280 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2356 Log Koc: 3.372 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec Kb Half-Life at pH 8: 78.647 days Kb Half-Life at pH 7: 2.153 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.32 (estimated) Volatilization from Water: Henry LC: 4.34E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.143E+009 hours (8.93E+007 days) Half-Life from Model Lake : 2.338E+010 hours (9.742E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.62e-005 2.3 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 580 hr
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