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3,6-Dimethoxy-2-(4-methoxyphenyl)-4-oxo-4H-chromene-5,7-diyl diacetate
CC(=O)Oc1cc2c(c(=O)c(c(o2)c3ccc(cc3)OC)OC)c(c1OC)OC(=O)C
InChI=1S/C22H20O9/c1-11(23)29-16-10-15-17(21(20(16)27-4)30-12(2)24)18(25)22(28-5)19(31-15)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3
ZZUQTDHYWMIBBG-UHFFFAOYSA-N
CSID:4234246, http://www.chemspider.com/Chemical-Structure.4234246.html (accessed 17:20, Apr 25, 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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.80 (Adapted Stein & Brown method) Melting Pt (deg C): 216.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-010 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 7.739 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.955 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 : 1.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.177E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -12.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9472 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3274 (weeks-months) Biowin4 (Primary Survey Model) : 3.8870 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8732 Biowin6 (MITI Non-Linear Model): 0.6089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1897 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): 1.84E-006 Pa (1.38E-008 mm Hg) Log Koa (Koawin est ): 15.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63 Octanol/air (Koa) model: 338 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.8763 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.412 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119.1 Log Koc: 2.076 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.512E+000 L/mol-sec Kb Half-Life at pH 8: 1.068 days Kb Half-Life at pH 7: 10.679 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.642 (BCF = 4.389) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 1.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.01E+011 hours (4.208E+009 days) Half-Life from Model Lake : 1.102E+012 hours (4.59E+010 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.37 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 8.69e-006 0.442 1000 Water 13.6 900 1000 Soil 86.2 1.8e+003 1000 Sediment 0.214 8.1e+003 0 Persistence Time: 1.74e+003 hr
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