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3-(2-Methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2-furoate
Cc1c(c(=O)c2ccc(cc2o1)OC(=O)c3ccco3)Oc4ccccc4OC
InChI=1S/C22H16O7/c1-13-21(29-17-7-4-3-6-16(17)25-2)20(23)15-10-9-14(12-19(15)27-13)28-22(24)18-8-5-11-26-18/h3-12H,1-2H3
QHUZKFSODAIFHR-UHFFFAOYSA-N
CSID:1090645, http://www.chemspider.com/Chemical-Structure.1090645.html (accessed 23:28, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.94 (Adapted Stein & Brown method) Melting Pt (deg C): 216.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-010 (Modified Grain method) Subcooled liquid VP: 1.73E-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): 4.92 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.427 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 : 4.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.658E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -8.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1375 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2755 (weeks-months) Biowin4 (Primary Survey Model) : 3.7197 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6750 Biowin6 (MITI Non-Linear Model): 0.4222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0366 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): 2.31E-006 Pa (1.73E-008 mm Hg) Log Koa (Koawin est ): 12.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3 Octanol/air (Koa) model: 0.297 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.2033 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.114 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 28.437500 E-17 cm3/molecule-sec Half-Life = 0.040 Days (at 7E11 mol/cm3) Half-Life = 58.030 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.811E+004 Log Koc: 4.258 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E+000 L/mol-sec Kb Half-Life at pH 8: 1.373 days Kb Half-Life at pH 7: 13.730 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.022 (BCF = 10.51) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 4.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.685E+007 hours (1.119E+006 days) Half-Life from Model Lake : 2.929E+008 hours (1.22E+007 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.0132 0.674 1000 Water 14.7 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.716 8.1e+003 0 Persistence Time: 1.38e+003 hr
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