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Ethyl 2-{[3-(4-biphenylyloxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate
CCOC(=O)C(C)Oc1ccc2c(c1)occ(c2=O)Oc3ccc(cc3)c4ccccc4
InChI=1S/C26H22O6/c1-3-29-26(28)17(2)31-21-13-14-22-23(15-21)30-16-24(25(22)27)32-20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-17H,3H2,1-2H3
KUAWWFFCXLJTOK-UHFFFAOYSA-N
CSID:2069775, http://www.chemspider.com/Chemical-Structure.2069775.html (accessed 01:03, Jul 6, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.98 (Adapted Stein & Brown method) Melting Pt (deg C): 238.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-012 (Modified Grain method) Subcooled liquid VP: 1.08E-009 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): 0.2167 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1191 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 : 1.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.409E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -8.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2889 Biowin2 (Non-Linear Model) : 0.0921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3122 (weeks-months) Biowin4 (Primary Survey Model) : 3.4960 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1894 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9542 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): 1.44E-007 Pa (1.08E-009 mm Hg) Log Koa (Koawin est ): 12.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.8 Octanol/air (Koa) model: 1.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.9360 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.513 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.100000 E-17 cm3/molecule-sec Half-Life = 0.225 Days (at 7E11 mol/cm3) Half-Life = 5.393 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 879.2 Log Koc: 2.944 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.859E-001 L/mol-sec Kb Half-Life at pH 8: 13.692 days Kb Half-Life at pH 7: 136.925 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.871 (BCF = 742.5) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.739E+006 hours (3.641E+005 days) Half-Life from Model Lake : 9.534E+007 hours (3.972E+006 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.0297 0.832 1000 Water 14.1 900 1000 Soil 71.3 1.8e+003 1000 Sediment 14.5 8.1e+003 0 Persistence Time: 1.27e+003 hr
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