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Ethyl 3-{4-methyl-7-[2-(4-methylphenyl)-2-oxoethoxy]-2-oxo-2H-chromen-3-yl}propanoate
CCOC(=O)CCc1c(c2ccc(cc2oc1=O)OCC(=O)c3ccc(cc3)C)C
InChI=1S/C24H24O6/c1-4-28-23(26)12-11-20-16(3)19-10-9-18(13-22(19)30-24(20)27)29-14-21(25)17-7-5-15(2)6-8-17/h5-10,13H,4,11-12,14H2,1-3H3
VCSHKLPVSBBUPF-UHFFFAOYSA-N
CSID:1088871, http://www.chemspider.com/Chemical-Structure.1088871.html (accessed 04:03, Jul 8, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.61 (Adapted Stein & Brown method) Melting Pt (deg C): 233.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-011 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 0.3203 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20811 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.779E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -9.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0949 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4215 (weeks-months) Biowin4 (Primary Survey Model) : 3.7027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7949 Biowin6 (MITI Non-Linear Model): 0.6654 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1291 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): 2.52E-007 Pa (1.89E-009 mm Hg) Log Koa (Koawin est ): 14.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.9 Octanol/air (Koa) model: 54.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.7026 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.790 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 5796 Log Koc: 3.763 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.002 (BCF = 100.4) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 4.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.683E+008 hours (1.118E+007 days) Half-Life from Model Lake : 2.927E+009 hours (1.22E+008 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.00733 0.285 1000 Water 13 900 1000 Soil 74.8 1.8e+003 1000 Sediment 12.2 8.1e+003 0 Persistence Time: 1.41e+003 hr
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