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Ethyl 8-hydroxy-1-oxo-1,2,3,4-tetrahydrodibenzo[b,d]furan-2-carboxylate
CCOC(=O)C1CCc2c(c3cc(ccc3o2)O)C1=O
InChI=1S/C15H14O5/c1-2-19-15(18)9-4-6-12-13(14(9)17)10-7-8(16)3-5-11(10)20-12/h3,5,7,9,16H,2,4,6H2,1H3
APPHNMWVOOQXRG-UHFFFAOYSA-N
CSID:2931856, http://www.chemspider.com/Chemical-Structure.2931856.html (accessed 11:06, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.31 (Adapted Stein & Brown method) Melting Pt (deg C): 166.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-008 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 2648 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 667 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.50E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.343E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -11.648 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0457 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7090 (weeks-months) Biowin4 (Primary Survey Model) : 3.7756 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7435 Biowin6 (MITI Non-Linear Model): 0.7008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3343 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): 0.000149 Pa (1.12E-006 mm Hg) Log Koa (Koawin est ): 13.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0201 Octanol/air (Koa) model: 4.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.42 Mackay model : 0.616 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.0889 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.957 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 228.1 Log Koc: 2.358 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.557 (BCF = 3.609) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 5.5E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.763E+010 hours (7.346E+008 days) Half-Life from Model Lake : 1.923E+011 hours (8.014E+009 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 1.16e-006 0.333 1000 Water 30.3 900 1000 Soil 69.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.24e+003 hr
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