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Methyl 4-({6-methyl-2-[4-(methylsulfonyl)phenyl]-4-oxo-4H-pyran-3-yl}oxy)benzoate
CC1=CC(=O)C(=C(O1)C2=CC=C(C=C2)S(=O)(=O)C)OC3=CC=C(C=C3)C(=O)OC
InChI=1S/C21H18O7S/c1-13-12-18(22)20(28-16-8-4-15(5-9-16)21(23)26-2)19(27-13)14-6-10-17(11-7-14)29(3,24)25/h4-12H,1-3H3
ZPYYXJDXENXGSA-UHFFFAOYSA-N
CSID:9467876, http://www.chemspider.com/Chemical-Structure.9467876.html (accessed 03:37, Jul 4, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.56 (Adapted Stein & Brown method) Melting Pt (deg C): 236.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-012 (Modified Grain method) Subcooled liquid VP: 1.33E-009 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): 35.81 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 205.01 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 : 1.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.051E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -12.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5158 Biowin2 (Non-Linear Model) : 0.3939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3343 (weeks-months) Biowin4 (Primary Survey Model) : 3.5239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2105 Biowin6 (MITI Non-Linear Model): 0.0199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5389 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): 1.77E-007 Pa (1.33E-009 mm Hg) Log Koa (Koawin est ): 14.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.9 Octanol/air (Koa) model: 71.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.6301 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.653 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 26.337500 E-17 cm3/molecule-sec Half-Life = 0.044 Days (at 7E11 mol/cm3) Half-Life = 1.044 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 167.6 Log Koc: 2.224 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.196E-002 L/mol-sec Kb Half-Life at pH 8: 191.198 days Kb Half-Life at pH 7: 5.235 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.961 (BCF = 9.144) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 1.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.85E+010 hours (4.104E+009 days) Half-Life from Model Lake : 1.075E+012 hours (4.477E+010 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 0.000115 0.794 1000 Water 20.3 900 1000 Soil 79.6 1.8e+003 1000 Sediment 0.0964 8.1e+003 0 Persistence Time: 1.5e+003 hr
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