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Ethyl 4-({2-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
CCOC(=O)c1ccc(cc1)Oc2c(oc3cc(ccc3c2=O)OCC(=C)C)C
InChI=1S/C23H22O6/c1-5-26-23(25)16-6-8-17(9-7-16)29-22-15(4)28-20-12-18(27-13-14(2)3)10-11-19(20)21(22)24/h6-12H,2,5,13H2,1,3-4H3
IPHYOHXKGMIFOM-UHFFFAOYSA-N
CSID:1410861, http://www.chemspider.com/Chemical-Structure.1410861.html (accessed 04:53, Apr 26, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.92 (Adapted Stein & Brown method) Melting Pt (deg C): 211.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-010 (Modified Grain method) Subcooled liquid VP: 3.1E-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): 0.08281 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037557 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 : 3.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.018E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -7.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1365 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2709 (weeks-months) Biowin4 (Primary Survey Model) : 3.7168 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7559 Biowin6 (MITI Non-Linear Model): 0.5503 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1483 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): 4.13E-006 Pa (3.1E-008 mm Hg) Log Koa (Koawin est ): 13.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.726 Octanol/air (Koa) model: 4.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.5311 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.883 Min Ozone Reaction: OVERALL Ozone Rate Constant = 29.637501 E-17 cm3/molecule-sec Half-Life = 0.039 Days (at 7E11 mol/cm3) Half-Life = 55.681 Min 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 : 1.456E+004 Log Koc: 4.163 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.963E-002 L/mol-sec Kb Half-Life at pH 8: 202.433 days Kb Half-Life at pH 7: 5.542 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.610 (BCF = 407.2) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 3.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.634E+006 hours (1.514E+005 days) Half-Life from Model Lake : 3.964E+007 hours (1.652E+006 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.0101 0.447 1000 Water 7.85 900 1000 Soil 51.7 1.8e+003 1000 Sediment 40.5 8.1e+003 0 Persistence Time: 1.86e+003 hr
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