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Ethyl 3-(7-isopropoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate
CCOC(=O)CCc1c(c2ccc(cc2oc1=O)OC(C)C)C
InChI=1S/C18H22O5/c1-5-21-17(19)9-8-15-12(4)14-7-6-13(22-11(2)3)10-16(14)23-18(15)20/h6-7,10-11H,5,8-9H2,1-4H3
GHCRWPLMWTVFOJ-UHFFFAOYSA-N
CSID:793232, http://www.chemspider.com/Chemical-Structure.793232.html (accessed 02:45, May 6, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.80 (Adapted Stein & Brown method) Melting Pt (deg C): 163.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-008 (Modified Grain method) Subcooled liquid VP: 1.39E-006 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): 2.903 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0908 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.46E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.475E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -6.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0762 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7179 (weeks-months) Biowin4 (Primary Survey Model) : 3.9234 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7716 Biowin6 (MITI Non-Linear Model): 0.7643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6653 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): 0.000185 Pa (1.39E-006 mm Hg) Log Koa (Koawin est ): 10.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0162 Octanol/air (Koa) model: 0.0106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.369 Mackay model : 0.564 Octanol/air (Koa) model: 0.459 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.8219 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.715 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1471 Log Koc: 3.168 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 = 2.472 (BCF = 296.7) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 7.46E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.4E+005 hours (5835 days) Half-Life from Model Lake : 1.528E+006 hours (6.366E+004 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.0108 0.284 1000 Water 16.1 900 1000 Soil 78.9 1.8e+003 1000 Sediment 5.01 8.1e+003 0 Persistence Time: 1.17e+003 hr
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