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2-{[6,8-Dimethyl-2-(4-methylphenyl)-4-oxo-4H-chromen-3-yl]oxy}propanoate
Cc1ccc(cc1)c2c(c(=O)c3cc(cc(c3o2)C)C)OC(C)C(=O)[O-]
InChI=1S/C21H20O5/c1-11-5-7-15(8-6-11)19-20(25-14(4)21(23)24)17(22)16-10-12(2)9-13(3)18(16)26-19/h5-10,14H,1-4H3,(H,23,24)/p-1
IYOQSMNLOLBGGS-UHFFFAOYSA-M
CSID:4396729, http://www.chemspider.com/Chemical-Structure.4396729.html (accessed 01:35, Jul 8, 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) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.36 (Adapted Stein & Brown method) Melting Pt (deg C): 214.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-010 (Modified Grain method) Subcooled liquid VP: 2.13E-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): 4.576 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.067E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -10.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6079 Biowin2 (Non-Linear Model) : 0.2218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4712 (weeks-months) Biowin4 (Primary Survey Model) : 3.5645 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2828 Biowin6 (MITI Non-Linear Model): 0.0521 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3816 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): 2.84E-006 Pa (2.13E-008 mm Hg) Log Koa (Koawin est ): 14.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06 Octanol/air (Koa) model: 34.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.6515 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.843 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 175.1 Log Koc: 2.243 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 = 0.500 (BCF = 3.162) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 2.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.929E+008 hours (2.054E+007 days) Half-Life from Model Lake : 5.377E+009 hours (2.24E+008 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.00091 0.459 1000 Water 11.1 900 1000 Soil 85.6 1.8e+003 1000 Sediment 3.38 8.1e+003 0 Persistence Time: 1.84e+003 hr
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