2-(3,4-Diacetoxyphenyl)-4-oxo-4H-chromene-5,7-diyl diacetate
CC(=O)Oc1ccc(cc1OC(=O)C)c2cc(=O)c3c(o2)cc(cc3OC(=O)C)OC(=O)C
InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3
MABQMQKDSPCURQ-UHFFFAOYSA-N
CSID:119732, http://www.chemspider.com/Chemical-Structure.119732.html (accessed 01:32, Dec 9, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.59 (Adapted Stein & Brown method) Melting Pt (deg C): 231.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-011 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 2.32 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.732 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 : 7.57E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.917E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -13.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.769 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3667 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6753 (weeks-months) Biowin4 (Primary Survey Model) : 4.1629 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0972 Biowin6 (MITI Non-Linear Model): 0.8865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4407 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): 3.39E-007 Pa (2.54E-009 mm Hg) Log Koa (Koawin est ): 16.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86 Octanol/air (Koa) model: 1.44E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.8230 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.430 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs 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 : 2.35E+004 Log Koc: 4.371 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.132E+001 L/mol-sec Kb Half-Life at pH 8: 17.003 hours Kb Half-Life at pH 7: 7.085 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.967 (BCF = 9.259) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 7.57E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.649E+012 hours (6.869E+010 days) Half-Life from Model Lake : 1.799E+013 hours (7.494E+011 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 3.06e-006 1.7 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.497 8.1e+003 0 Persistence Time: 1.82e+003 hr
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