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3-(1,3-Benzodioxol-5-yl)-6-ethyl-4-oxo-4H-chromen-7-yl acetate
CCc1cc2c(cc1OC(=O)C)occ(c2=O)c3ccc4c(c3)OCO4
InChI=1S/C20H16O6/c1-3-12-6-14-18(8-17(12)26-11(2)21)23-9-15(20(14)22)13-4-5-16-19(7-13)25-10-24-16/h4-9H,3,10H2,1-2H3
IVZSEOPVHWEPAH-UHFFFAOYSA-N
CSID:852890, http://www.chemspider.com/Chemical-Structure.852890.html (accessed 02:36, May 14, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.43 (Adapted Stein & Brown method) Melting Pt (deg C): 200.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-009 (Modified Grain method) Subcooled liquid VP: 1.21E-007 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): 23.41 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.261 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 : 2.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.347E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -8.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2527 Biowin2 (Non-Linear Model) : 0.0831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3880 (weeks-months) Biowin4 (Primary Survey Model) : 3.5352 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3296 Biowin6 (MITI Non-Linear Model): 0.0599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6063 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): 1.61E-005 Pa (1.21E-007 mm Hg) Log Koa (Koawin est ): 10.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.186 Octanol/air (Koa) model: 0.0193 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.87 Mackay model : 0.937 Octanol/air (Koa) model: 0.607 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.3088 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.804 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.060000 E-17 cm3/molecule-sec Half-Life = 0.189 Days (at 7E11 mol/cm3) Half-Life = 4.539 Hrs Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.8 Log Koc: 1.358 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.135E+000 L/mol-sec Kb Half-Life at pH 8: 1.124 days Kb Half-Life at pH 7: 11.243 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.632 (BCF = 4.282) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 2.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.335E+006 hours (2.223E+005 days) Half-Life from Model Lake : 5.82E+007 hours (2.425E+006 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.0115 0.747 1000 Water 15.9 900 1000 Soil 83.9 1.8e+003 1000 Sediment 0.244 8.1e+003 0 Persistence Time: 1.41e+003 hr
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