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1-{[2-(3-Cyclohexen-1-yl)-1,3-dioxolan-4-yl]methyl}-1-methylpyrrolidinium
C[N+]1(CCCC1)CC2COC(O2)C3CCC=CC3
InChI=1S/C15H26NO2/c1-16(9-5-6-10-16)11-14-12-17-15(18-14)13-7-3-2-4-8-13/h2-3,13-15H,4-12H2,1H3/q+1
GTRIPFHVSMNOFL-UHFFFAOYSA-N
CSID:5053076, http://www.chemspider.com/Chemical-Structure.5053076.html (accessed 08:48, May 22, 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) = -0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.45 (Adapted Stein & Brown method) Melting Pt (deg C): 203.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method) Subcooled liquid VP: 8.54E-008 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): 4.238e+004 log Kow used: -0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.698E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.31 (KowWin est) Log Kaw used: -12.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0673 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6241 (weeks-months) Biowin4 (Primary Survey Model) : 3.4641 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2123 Biowin6 (MITI Non-Linear Model): 0.0624 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1585 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): 1.14E-005 Pa (8.54E-008 mm Hg) Log Koa (Koawin est ): 12.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.263 Octanol/air (Koa) model: 1.06 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.905 Mackay model : 0.955 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.6866 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.139 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 178.4 Log Koc: 2.251 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.31 (estimated) Volatilization from Water: Henry LC: 2.77E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.358E+011 hours (1.399E+010 days) Half-Life from Model Lake : 3.663E+012 hours (1.526E+011 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 5.77e-007 0.858 1000 Water 46.1 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.0889 8.1e+003 0 Persistence Time: 977 hr
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