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Propyl 4-({7-[(cyclopropylcarbonyl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
CCCOC(=O)c1ccc(cc1)Oc2coc3cc(ccc3c2=O)OC(=O)C4CC4
InChI=1S/C23H20O7/c1-2-11-27-22(25)14-5-7-16(8-6-14)29-20-13-28-19-12-17(9-10-18(19)21(20)24)30-23(26)15-3-4-15/h5-10,12-13,15H,2-4,11H2,1H3
AWYVEAXGINYTPX-UHFFFAOYSA-N
CSID:2663191, http://www.chemspider.com/Chemical-Structure.2663191.html (accessed 08:51, May 15, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.87 (Adapted Stein & Brown method) Melting Pt (deg C): 199.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-010 (Modified Grain method) Subcooled liquid VP: 3.11E-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): 0.53 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2212 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 : 1.09E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.593E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -8.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.691 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6929 Biowin2 (Non-Linear Model) : 0.9767 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4878 (weeks-months) Biowin4 (Primary Survey Model) : 3.7616 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7078 Biowin6 (MITI Non-Linear Model): 0.3760 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1953 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): 4.15E-006 Pa (3.11E-008 mm Hg) Log Koa (Koawin est ): 12.691 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.723 Octanol/air (Koa) model: 1.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.6867 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.860000 E-17 cm3/molecule-sec Half-Life = 0.616 Days (at 7E11 mol/cm3) Half-Life = 14.787 Hrs Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 233.2 Log Koc: 2.368 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.920E-002 L/mol-sec Kb Half-Life at pH 8: 163.042 days Kb Half-Life at pH 7: 4.464 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.995 (BCF = 9.879) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 1.09E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.086E+007 hours (4.523E+005 days) Half-Life from Model Lake : 1.184E+008 hours (4.934E+006 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.0177 1.15 1000 Water 12.5 900 1000 Soil 81 1.8e+003 1000 Sediment 6.49 8.1e+003 0 Persistence Time: 1.54e+003 hr
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