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Ethyl 2-{[3-(1-benzofuran-2-yl)-8-methyl-4-oxo-4H-chromen-7-yl]oxy}propanoate
CCOC(=O)C(C)Oc1ccc2c(=O)c(coc2c1C)c3cc4ccccc4o3
InChI=1S/C23H20O6/c1-4-26-23(25)14(3)28-18-10-9-16-21(24)17(12-27-22(16)13(18)2)20-11-15-7-5-6-8-19(15)29-20/h5-12,14H,4H2,1-3H3
SSYKBPDYQMJVGZ-UHFFFAOYSA-N
CSID:2935894, http://www.chemspider.com/Chemical-Structure.2935894.html (accessed 22:14, Jun 15, 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) = 5.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.45 (Adapted Stein & Brown method) Melting Pt (deg C): 217.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-010 (Modified Grain method) Subcooled liquid VP: 1.41E-008 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): 0.1415 log Kow used: 5.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.488E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.13 (KowWin est) Log Kaw used: -9.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0602 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2586 (weeks-months) Biowin4 (Primary Survey Model) : 3.5740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5014 Biowin6 (MITI Non-Linear Model): 0.2087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4402 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): 1.88E-006 Pa (1.41E-008 mm Hg) Log Koa (Koawin est ): 14.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6 Octanol/air (Koa) model: 119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.1163 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.405 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.658E+004 Log Koc: 4.219 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.196E-001 L/mol-sec Kb Half-Life at pH 8: 67.063 days Kb Half-Life at pH 7: 1.836 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.411 (BCF = 257.7) log Kow used: 5.13 (estimated) Volatilization from Water: Henry LC: 6.82E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.701E+008 hours (7.086E+006 days) Half-Life from Model Lake : 1.855E+009 hours (7.73E+007 days) Removal In Wastewater Treatment: Total removal: 81.42 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.72 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 0.00309 0.695 1000 Water 7.91 900 1000 Soil 68.2 1.8e+003 1000 Sediment 23.9 8.1e+003 0 Persistence Time: 2.18e+003 hr
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