3-Hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid
c1c(=O)c(c(oc1C(=O)O)C(=O)O)O
InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)
ZEGRKMXCOCRTCS-UHFFFAOYSA-N
CSID:10465112, http://www.chemspider.com/Chemical-Structure.10465112.html (accessed 23:52, Dec 6, 2023)
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) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.28 (Adapted Stein & Brown method) Melting Pt (deg C): 181.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-009 (Modified Grain method) MP (exp database): 120 dec deg C Subcooled liquid VP: 1.92E-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): 3.372e+004 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 8400 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2922e+005 mg/L Wat Sol (Exper. database match) = 8400.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.710E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -12.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6159 Biowin2 (Non-Linear Model) : 0.2123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6150 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4277 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7657 Biowin6 (MITI Non-Linear Model): 0.6850 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6197 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): 2.56E-006 Pa (1.92E-008 mm Hg) Log Koa (Koawin est ): 13.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17 Octanol/air (Koa) model: 5.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3003 E-12 cm3/molecule-sec Half-Life = 0.423 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.073 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.983 (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]: 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: 0.59 (estimated) Volatilization from Water: Henry LC: 4.58E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.808E+011 hours (7.535E+009 days) Half-Life from Model Lake : 1.973E+012 hours (8.22E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.01e-006 8.99 1000 Water 33 208 1000 Soil 67 416 1000 Sediment 0.059 1.87e+003 0 Persistence Time: 393 hr
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