3-(2-Methoxy-2-oxoethyl)-4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-ethoxybenzoate
CCOc1ccccc1C(=O)Oc2cc(cc3c2c(c(c(=O)o3)CC(=O)OC)C)C
InChI=1S/C23H22O7/c1-5-28-17-9-7-6-8-15(17)22(25)29-18-10-13(2)11-19-21(18)14(3)16(23(26)30-19)12-20(24)27-4/h6-11H,5,12H2,1-4H3
NMRXHNUQHHKEOS-UHFFFAOYSA-N
CSID:2254249, http://www.chemspider.com/Chemical-Structure.2254249.html (accessed 00:35, Oct 3, 2023)
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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.74 (Adapted Stein & Brown method) Melting Pt (deg C): 210.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.85E-011 (Modified Grain method) Subcooled liquid VP: 8.17E-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): 0.1419 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.368E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -9.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2613 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5798 (weeks-months) Biowin4 (Primary Survey Model) : 3.9511 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9084 Biowin6 (MITI Non-Linear Model): 0.7831 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3986 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): 1.09E-006 Pa (8.17E-009 mm Hg) Log Koa (Koawin est ): 14.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75 Octanol/air (Koa) model: 71.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.1457 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.830 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): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.828E+004 Log Koc: 4.992 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 = 3.149 (BCF = 1411) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 8.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.414E+008 hours (5.891E+006 days) Half-Life from Model Lake : 1.542E+009 hours (6.426E+007 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.00426 0.286 1000 Water 9.73 900 1000 Soil 68 1.8e+003 1000 Sediment 22.3 8.1e+003 0 Persistence Time: 1.78e+003 hr
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