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Isopropyl 5-(2-ethoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CCOC(=O)COc1ccc2c(c1)c(c(o2)C)C(=O)OC(C)C
InChI=1S/C17H20O6/c1-5-20-15(18)9-21-12-6-7-14-13(8-12)16(11(4)23-14)17(19)22-10(2)3/h6-8,10H,5,9H2,1-4H3
CDTPFGSUQYTDAX-UHFFFAOYSA-N
CSID:746874, http://www.chemspider.com/Chemical-Structure.746874.html (accessed 07:23, May 13, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.30 (Adapted Stein & Brown method) Melting Pt (deg C): 102.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.88E-006 (Modified Grain method) Subcooled liquid VP: 2.23E-005 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): 4.005 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.70E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.084E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -6.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1300 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6387 (weeks-months) Biowin4 (Primary Survey Model) : 3.8521 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7573 Biowin6 (MITI Non-Linear Model): 0.7267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3472 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): 0.00297 Pa (2.23E-005 mm Hg) Log Koa (Koawin est ): 10.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00101 Octanol/air (Koa) model: 0.00601 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0352 Mackay model : 0.0747 Octanol/air (Koa) model: 0.325 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.7548 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.952 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0549 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1471 Log Koc: 3.168 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.234E+000 L/mol-sec Kb Half-Life at pH 8: 1.895 days Kb Half-Life at pH 7: 18.948 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.336 (BCF = 216.6) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 8.7E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.205E+005 hours (5019 days) Half-Life from Model Lake : 1.314E+006 hours (5.476E+004 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.0361 1.9 1000 Water 13.8 900 1000 Soil 83.4 1.8e+003 1000 Sediment 2.82 8.1e+003 0 Persistence Time: 1.42e+003 hr
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