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3-(2-Ethoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl cyclopropanecarboxylate
CCOc1ccccc1Oc2c(oc3cc(ccc3c2=O)OC(=O)C4CC4)C
InChI=1S/C22H20O6/c1-3-25-17-6-4-5-7-18(17)28-21-13(2)26-19-12-15(10-11-16(19)20(21)23)27-22(24)14-8-9-14/h4-7,10-12,14H,3,8-9H2,1-2H3
BKTWCDQWXFPPLV-UHFFFAOYSA-N
CSID:1532944, http://www.chemspider.com/Chemical-Structure.1532944.html (accessed 20:07, Apr 29, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.92 (Adapted Stein & Brown method) Melting Pt (deg C): 206.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-010 (Modified Grain method) Subcooled liquid VP: 5.54E-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): 1.205 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9933 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 : 1.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.717E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -7.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6639 Biowin2 (Non-Linear Model) : 0.9089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3514 (weeks-months) Biowin4 (Primary Survey Model) : 3.6502 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5874 Biowin6 (MITI Non-Linear Model): 0.2209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2212 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): 7.39E-006 Pa (5.54E-008 mm Hg) Log Koa (Koawin est ): 11.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.406 Octanol/air (Koa) model: 0.0687 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 0.846 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.5765 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.562 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.672500 E-17 cm3/molecule-sec Half-Life = 0.172 Days (at 7E11 mol/cm3) Half-Life = 4.122 Hrs Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 324.2 Log Koc: 2.511 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.557E-002 L/mol-sec Kb Half-Life at pH 8: 1.410 years Kb Half-Life at pH 7: 14.102 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.829 (BCF = 6.749) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 1.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.677E+005 hours (4.032E+004 days) Half-Life from Model Lake : 1.056E+007 hours (4.399E+005 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.0301 0.882 1000 Water 15.5 900 1000 Soil 79.5 1.8e+003 1000 Sediment 4.97 8.1e+003 0 Persistence Time: 1.21e+003 hr
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