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Methyl {[3-(4-ethoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
CCOc1ccc(cc1)Oc2c(oc3cc(ccc3c2=O)OCC(=O)OC)C
InChI=1S/C21H20O7/c1-4-25-14-5-7-15(8-6-14)28-21-13(2)27-18-11-16(26-12-19(22)24-3)9-10-17(18)20(21)23/h5-11H,4,12H2,1-3H3
XREGWZBHPYEDPW-UHFFFAOYSA-N
CSID:851205, http://www.chemspider.com/Chemical-Structure.851205.html (accessed 00:21, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.81 (Adapted Stein & Brown method) Melting Pt (deg C): 208.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-010 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 2.25 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30208 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 : 2.41E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.198E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -9.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2732 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2350 (months ) Biowin4 (Primary Survey Model) : 3.8084 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9686 Biowin6 (MITI Non-Linear Model): 0.8529 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4734 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): 6.25E-006 Pa (4.69E-008 mm Hg) Log Koa (Koawin est ): 12.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.48 Octanol/air (Koa) model: 1.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.975 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.7932 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 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 Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9224 Log Koc: 3.965 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.452E+000 L/mol-sec Kb Half-Life at pH 8: 1.802 days Kb Half-Life at pH 7: 18.017 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.373 (BCF = 23.58) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 2.41E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.763E+007 hours (1.985E+006 days) Half-Life from Model Lake : 5.196E+008 hours (2.165E+007 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.00253 0.501 1000 Water 9.66 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.55e+003 hr
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