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3-[(9H-Xanthen-9-ylcarbonyl)oxy]-1-azoniabicyclo[2.2.2]octane
c1ccc2c(c1)C(c3ccccc3O2)C(=O)OC4C[NH+]5CCC4CC5
InChI=1S/C21H21NO3/c23-21(25-19-13-22-11-9-14(19)10-12-22)20-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20/h1-8,14,19-20H,9-13H2/p+1
DAIWBMZPSVQRCH-UHFFFAOYSA-O
CSID:4103745, http://www.chemspider.com/Chemical-Structure.4103745.html (accessed 21:37, Jun 5, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.53 (Adapted Stein & Brown method) Melting Pt (deg C): 177.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-006 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): 0.4713 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.88463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.584E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -8.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7434 Biowin2 (Non-Linear Model) : 0.9492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2104 (months ) Biowin4 (Primary Survey Model) : 3.3134 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3480 Biowin6 (MITI Non-Linear Model): 0.1110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2549 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 13.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 11.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.6278 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.083 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.007E+005 Log Koc: 5.478 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.987E-004 L/mol-sec Kb Half-Life at pH 8: 24.439 years Kb Half-Life at pH 7: 244.395 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.001 (BCF = 1002) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 3.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.154E+007 hours (1.314E+006 days) Half-Life from Model Lake : 3.44E+008 hours (1.434E+007 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.000281 4.17 1000 Water 6.85 1.44e+003 1000 Soil 79.4 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 3.3e+003 hr
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