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Methyl 2-[(8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-4-methylpentanoate
Cc1cc(=O)oc2c1ccc(c2C(=O)C)OC(CC(C)C)C(=O)OC
InChI=1S/C19H22O6/c1-10(2)8-15(19(22)23-5)24-14-7-6-13-11(3)9-16(21)25-18(13)17(14)12(4)20/h6-7,9-10,15H,8H2,1-5H3
OIXFSXJYPGLZOM-UHFFFAOYSA-N
CSID:2171038, http://www.chemspider.com/Chemical-Structure.2171038.html (accessed 20:18, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.67 (Adapted Stein & Brown method) Melting Pt (deg C): 173.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-008 (Modified Grain method) Subcooled liquid VP: 3.76E-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): 398.6 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 161.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.246E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -7.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5905 Biowin2 (Non-Linear Model) : 0.9142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6830 (weeks-months) Biowin4 (Primary Survey Model) : 3.7740 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4570 Biowin6 (MITI Non-Linear Model): 0.1911 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3935 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): 5.01E-005 Pa (3.76E-007 mm Hg) Log Koa (Koawin est ): 8.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0598 Octanol/air (Koa) model: 0.0002 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.684 Mackay model : 0.827 Octanol/air (Koa) model: 0.0157 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 290.1452 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.542 Min Ozone Reaction: OVERALL Ozone Rate Constant = 16.200001 E-17 cm3/molecule-sec Half-Life = 0.071 Days (at 7E11 mol/cm3) Half-Life = 1.698 Hrs Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33 Log Koc: 1.519 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 = 0.394 (BCF = 2.478) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 7.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.376E+006 hours (5.733E+004 days) Half-Life from Model Lake : 1.501E+007 hours (6.254E+005 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.0186 0.582 1000 Water 37.9 900 1000 Soil 62 1.8e+003 1000 Sediment 0.0918 8.1e+003 0 Persistence Time: 883 hr
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