Methyl {[2-(2-furyl)-4-oxo-4H-chromen-3-yl]oxy}acetate
COC(=O)COc1c(=O)c2ccccc2oc1c3ccco3
InChI=1S/C16H12O6/c1-19-13(17)9-21-16-14(18)10-5-2-3-6-11(10)22-15(16)12-7-4-8-20-12/h2-8H,9H2,1H3
BPLWTOSORMPKDY-UHFFFAOYSA-N
CSID:1282932, http://www.chemspider.com/Chemical-Structure.1282932.html (accessed 23:43, Mar 28, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.74 (Adapted Stein & Brown method) Melting Pt (deg C): 160.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-007 (Modified Grain method) Subcooled liquid VP: 4.3E-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): 424.6 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 478.39 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 : 3.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.628E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -7.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5702 Biowin2 (Non-Linear Model) : 0.7668 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5866 (weeks-months) Biowin4 (Primary Survey Model) : 3.6886 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5844 Biowin6 (MITI Non-Linear Model): 0.4115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1848 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): 0.000573 Pa (4.3E-006 mm Hg) Log Koa (Koawin est ): 9.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00523 Octanol/air (Koa) model: 0.000771 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.159 Mackay model : 0.295 Octanol/air (Koa) model: 0.0581 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.7130 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.170 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 70.83 Log Koc: 1.850 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.279E+000 L/mol-sec Kb Half-Life at pH 8: 3.520 days Kb Half-Life at pH 7: 35.195 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.224 (BCF = 0.597) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 3.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.543E+006 hours (1.059E+005 days) Half-Life from Model Lake : 2.774E+007 hours (1.156E+006 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.00441 0.428 1000 Water 29.9 900 1000 Soil 70 1.8e+003 1000 Sediment 0.087 8.1e+003 0 Persistence Time: 1.15e+003 hr
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