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Methyl {4,8-dimethyl-2-oxo-7-[(2-oxocyclohexyl)oxy]-2H-chromen-3-yl}acetate
Cc1c2ccc(c(c2oc(=O)c1CC(=O)OC)C)OC3CCCCC3=O
InChI=1S/C20H22O6/c1-11-13-8-9-16(25-17-7-5-4-6-15(17)21)12(2)19(13)26-20(23)14(11)10-18(22)24-3/h8-9,17H,4-7,10H2,1-3H3
LAZSGRREJGHUCA-UHFFFAOYSA-N
CSID:3032025, http://www.chemspider.com/Chemical-Structure.3032025.html (accessed 02:10, Apr 27, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.49 (Adapted Stein & Brown method) Melting Pt (deg C): 208.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-010 (Modified Grain method) Subcooled liquid VP: 3.78E-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): 81.88 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1039.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.494E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -7.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5848 Biowin2 (Non-Linear Model) : 0.8999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6564 (weeks-months) Biowin4 (Primary Survey Model) : 3.7566 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6070 Biowin6 (MITI Non-Linear Model): 0.3014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2697 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): 5.04E-006 Pa (3.78E-008 mm Hg) Log Koa (Koawin est ): 9.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.595 Octanol/air (Koa) model: 0.000805 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.979 Octanol/air (Koa) model: 0.0605 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 342.3668 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.494 Min Ozone Reaction: OVERALL Ozone Rate Constant = 60.547501 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.255 Min Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 75.74 Log Koc: 1.879 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 = 0.948 (BCF = 8.877) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.076E+006 hours (4.484E+004 days) Half-Life from Model Lake : 1.174E+007 hours (4.891E+005 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.0147 0.283 1000 Water 27.4 900 1000 Soil 72.4 1.8e+003 1000 Sediment 0.126 8.1e+003 0 Persistence Time: 888 hr
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