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6,7-Dimethyl-4-oxo-2-phenyl-4H-chromen-3-yl 2,4-dichlorobenzoate
Cc1cc2c(cc1C)oc(c(c2=O)OC(=O)c3ccc(cc3Cl)Cl)c4ccccc4
InChI=1S/C24H16Cl2O4/c1-13-10-18-20(11-14(13)2)29-22(15-6-4-3-5-7-15)23(21(18)27)30-24(28)17-9-8-16(25)12-19(17)26/h3-12H,1-2H3
WNOWCCZCFNDVGR-UHFFFAOYSA-N
CSID:1317531, http://www.chemspider.com/Chemical-Structure.1317531.html (accessed 05:12, Jul 9, 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) = 6.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.37 (Adapted Stein & Brown method) Melting Pt (deg C): 231.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-011 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 0.002046 log Kow used: 6.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00072655 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 : 6.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.068E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.94 (KowWin est) Log Kaw used: -7.583 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7239 Biowin2 (Non-Linear Model) : 0.8275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7471 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0349 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2394 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4901 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): 3.24E-007 Pa (2.43E-009 mm Hg) Log Koa (Koawin est ): 14.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26 Octanol/air (Koa) model: 81.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.2183 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.232 Hrs 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.127E+005 Log Koc: 5.052 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.563E-001 L/mol-sec Kb Half-Life at pH 8: 51.319 days Kb Half-Life at pH 7: 1.405 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.807 (BCF = 6406) log Kow used: 6.94 (estimated) Volatilization from Water: Henry LC: 6.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.92E+006 hours (8.002E+004 days) Half-Life from Model Lake : 2.095E+007 hours (8.729E+005 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 0.00531 1.27 1000 Water 0.848 4.32e+003 1000 Soil 41.4 8.64e+003 1000 Sediment 57.8 3.89e+004 0 Persistence Time: 1.06e+004 hr
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