4-Ethyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one
CCc1cc(=O)oc2c1ccc(c2)OCc3cc(c(c(c3)OC)OC)OC
InChI=1S/C21H22O6/c1-5-14-10-20(22)27-17-11-15(6-7-16(14)17)26-12-13-8-18(23-2)21(25-4)19(9-13)24-3/h6-11H,5,12H2,1-4H3
GMXNMBHJBHQWFT-UHFFFAOYSA-N
CSID:1110575, http://www.chemspider.com/Chemical-Structure.1110575.html (accessed 05:43, Mar 23, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.70 (Adapted Stein & Brown method) Melting Pt (deg C): 207.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-010 (Modified Grain method) Subcooled liquid VP: 3.74E-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): 34.44 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4278 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.071E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -7.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7938 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3378 (weeks-months) Biowin4 (Primary Survey Model) : 3.7639 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5776 Biowin6 (MITI Non-Linear Model): 0.2454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5001 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): 4.99E-006 Pa (3.74E-008 mm Hg) Log Koa (Koawin est ): 9.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.602 Octanol/air (Koa) model: 0.00239 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 0.161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 449.0040 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.152 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 Hrs Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3205 Log Koc: 3.506 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 = 1.221 (BCF = 16.65) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 7.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.421E+006 hours (5.921E+004 days) Half-Life from Model Lake : 1.55E+007 hours (6.459E+005 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 0.0211 0.479 1000 Water 22.2 900 1000 Soil 77.6 1.8e+003 1000 Sediment 0.182 8.1e+003 0 Persistence Time: 1e+003 hr
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