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2-Ethoxyethyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
CCOCCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc3ccc(cc3)OC
InChI=1S/C22H22O8/c1-3-26-10-11-27-21(23)14-28-17-8-9-18-19(12-17)29-13-20(22(18)24)30-16-6-4-15(25-2)5-7-16/h4-9,12-13H,3,10-11,14H2,1-2H3
WKBVQIDZZIXBJJ-UHFFFAOYSA-N
CSID:1269850, http://www.chemspider.com/Chemical-Structure.1269850.html (accessed 14:19, May 21, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.46 (Adapted Stein & Brown method) Melting Pt (deg C): 219.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.23E-011 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 7.379 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.083 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 : 2.39E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.821E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -11.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9115 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1599 (months ) Biowin4 (Primary Survey Model) : 3.7553 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9853 Biowin6 (MITI Non-Linear Model): 0.8391 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2741 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): 1.48E-006 Pa (1.11E-008 mm Hg) Log Koa (Koawin est ): 13.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03 Octanol/air (Koa) model: 22.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.0301 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.517 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1905 Log Koc: 3.280 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.160E+000 L/mol-sec Kb Half-Life at pH 8: 21.018 hours Kb Half-Life at pH 7: 8.758 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.740 (BCF = 5.493) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 2.39E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.987E+009 hours (2.078E+008 days) Half-Life from Model Lake : 5.44E+010 hours (2.267E+009 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.000142 0.889 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.249 1.3e+004 0 Persistence Time: 2.65e+003 hr
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