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Ethyl 5-(2-ethoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CCOC(=O)COc1ccc2c(c1)c(c(o2)C)C(=O)OCC
InChI=1S/C16H18O6/c1-4-19-14(17)9-21-11-6-7-13-12(8-11)15(10(3)22-13)16(18)20-5-2/h6-8H,4-5,9H2,1-3H3
AWZZJJPSLWIYID-UHFFFAOYSA-N
CSID:746873, http://www.chemspider.com/Chemical-Structure.746873.html (accessed 09:07, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.69 (Adapted Stein & Brown method) Melting Pt (deg C): 103.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-006 (Modified Grain method) Subcooled liquid VP: 2.88E-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): 11.01 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.56E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.808E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -6.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1367 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6697 (weeks-months) Biowin4 (Primary Survey Model) : 3.8723 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8987 Biowin6 (MITI Non-Linear Model): 0.8691 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6186 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): 0.00384 Pa (2.88E-005 mm Hg) Log Koa (Koawin est ): 10.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000781 Octanol/air (Koa) model: 0.00303 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0274 Mackay model : 0.0588 Octanol/air (Koa) model: 0.195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.9324 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.106 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0431 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 951.8 Log Koc: 2.979 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.243E+000 L/mol-sec Kb Half-Life at pH 8: 1.891 days Kb Half-Life at pH 7: 18.906 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.014 (BCF = 103.3) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 6.56E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.562E+005 hours (6509 days) Half-Life from Model Lake : 1.704E+006 hours (7.101E+004 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.0388 4.21 1000 Water 13 900 1000 Soil 86 1.8e+003 1000 Sediment 0.986 8.1e+003 0 Persistence Time: 1.59e+003 hr
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