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Ethyl 6-[(ethoxycarbonyl)oxy]-2,2,4-trimethyl-1(2H)-quinolinecarboxylate
CCOC(=O)N1c2ccc(cc2C(=CC1(C)C)C)OC(=O)OCC
InChI=1S/C18H23NO5/c1-6-22-16(20)19-15-9-8-13(24-17(21)23-7-2)10-14(15)12(3)11-18(19,4)5/h8-11H,6-7H2,1-5H3
UWZZDZNGXRTAFU-UHFFFAOYSA-N
CSID:574562, http://www.chemspider.com/Chemical-Structure.574562.html (accessed 18:40, Apr 25, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.09 (Adapted Stein & Brown method) Melting Pt (deg C): 151.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-007 (Modified Grain method) Subcooled liquid VP: 4.72E-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): 0.3676 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.900E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -5.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4844 Biowin2 (Non-Linear Model) : 0.0802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2036 (months ) Biowin4 (Primary Survey Model) : 3.4069 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1238 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2038 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): 0.000629 Pa (4.72E-006 mm Hg) Log Koa (Koawin est ): 11.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00477 Octanol/air (Koa) model: 0.0286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.147 Mackay model : 0.276 Octanol/air (Koa) model: 0.696 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.2570 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.255 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3189 Log Koc: 3.504 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.041E-023 L/mol-sec Kb Half-Life at pH 8: 3.119E+020 years Kb Half-Life at pH 7: 3.119E+021 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.201 (BCF = 1588) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 2.47E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.328E+004 hours (1803 days) Half-Life from Model Lake : 4.723E+005 hours (1.968E+004 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.0191 1.12 1000 Water 8.01 1.44e+003 1000 Soil 63.5 2.88e+003 1000 Sediment 28.5 1.3e+004 0 Persistence Time: 2.42e+003 hr
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