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[3-Formyl-5-(methoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
CC1C(C(C(=CO1)C(=O)OC)CC(=O)O)C=O
InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14)
MQFAJBBHEYTHKF-UHFFFAOYSA-N
Date of deprecation: 15:40, Jul 21, 2016 Reason for deprecation: Deprecate record: no defined stereochemistry
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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) = -0.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.11 (Adapted Stein & Brown method) Melting Pt (deg C): 132.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-006 (Modified Grain method) Subcooled liquid VP: 4.38E-005 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): 9.105e+004 log Kow used: -0.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Aldehydes-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.267E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.17 (KowWin est) Log Kaw used: -11.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8164 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1823 (weeks ) Biowin4 (Primary Survey Model) : 4.2997 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0230 Biowin6 (MITI Non-Linear Model): 0.8651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9717 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): 0.00584 Pa (4.38E-005 mm Hg) Log Koa (Koawin est ): 11.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000514 Octanol/air (Koa) model: 0.0427 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0182 Mackay model : 0.0395 Octanol/air (Koa) model: 0.773 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.7260 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.072 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.0288 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.17 (estimated) Volatilization from Water: Henry LC: 9.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.582E+009 hours (3.992E+008 days) Half-Life from Model Lake : 1.045E+011 hours (4.355E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.28e-006 1.49 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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