Methyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
Cc1cc(=O)oc(c1C(=O)OC)C
InChI=1S/C9H10O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4H,1-3H3
VLYBFLKIZIACQH-UHFFFAOYSA-N
CSID:149056, http://www.chemspider.com/Chemical-Structure.149056.html (accessed 08:22, Apr 18, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.40 (Adapted Stein & Brown method) Melting Pt (deg C): 62.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000616 (Modified Grain method) Subcooled liquid VP: 0.00139 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): 2.233e+004 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.613E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -4.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0092 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0770 (weeks ) Biowin4 (Primary Survey Model) : 4.0428 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8651 Biowin6 (MITI Non-Linear Model): 0.9043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8675 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.185 Pa (0.00139 mm Hg) Log Koa (Koawin est ): 4.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E-005 Octanol/air (Koa) model: 1.5E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000584 Mackay model : 0.00129 Octanol/air (Koa) model: 1.2E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.4021 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.626 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.000939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.85 Log Koc: 1.227 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: 0.45 (estimated) Volatilization from Water: Henry LC: 1.13E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 700.7 hours (29.2 days) Half-Life from Model Lake : 7757 hours (323.2 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.111 0.724 1000 Water 47.3 360 1000 Soil 52.5 720 1000 Sediment 0.0888 3.24e+003 0 Persistence Time: 338 hr
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