Ethyl 2-{[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate
CCOC(=O)C(C)Oc1ccc2c(c1)occ(c2=O)Oc3ccc(cc3)OC
InChI=1S/C21H20O7/c1-4-25-21(23)13(2)27-16-9-10-17-18(11-16)26-12-19(20(17)22)28-15-7-5-14(24-3)6-8-15/h5-13H,4H2,1-3H3
JUOQTPRRGZFQNN-UHFFFAOYSA-N
CSID:2069356, http://www.chemspider.com/Chemical-Structure.2069356.html (accessed 06:24, Apr 20, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.39 (Adapted Stein & Brown method) Melting Pt (deg C): 203.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method) Subcooled liquid VP: 8.56E-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): 11.47 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 124.65 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 : 1.07E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.895E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -8.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3147 Biowin2 (Non-Linear Model) : 0.2341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3339 (weeks-months) Biowin4 (Primary Survey Model) : 3.6347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4811 Biowin6 (MITI Non-Linear Model): 0.1326 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5968 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): 1.14E-005 Pa (8.56E-008 mm Hg) Log Koa (Koawin est ): 11.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.263 Octanol/air (Koa) model: 0.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.905 Mackay model : 0.955 Octanol/air (Koa) model: 0.8 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.6170 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.437 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): 0.93 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.57 Log Koc: 1.219 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 = 1.575 (BCF = 37.56) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 1.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.073E+007 hours (4.47E+005 days) Half-Life from Model Lake : 1.17E+008 hours (4.876E+006 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.00923 0.83 1000 Water 14.6 900 1000 Soil 85 1.8e+003 1000 Sediment 0.299 8.1e+003 0 Persistence Time: 1.5e+003 hr
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