Try beta.chemspider
Tetrahydro-4H-pyran-4,4-dicarboxylic acid
C1COCCC1(C(=O)O)C(=O)O
InChI=1S/C7H10O5/c8-5(9)7(6(10)11)1-3-12-4-2-7/h1-4H2,(H,8,9)(H,10,11)
LAHAPBJSVSVFGR-UHFFFAOYSA-N
CSID:190107, http://www.chemspider.com/Chemical-Structure.190107.html (accessed 15:30, May 21, 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) = -0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.84 (Adapted Stein & Brown method) Melting Pt (deg C): 122.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-005 (Modified Grain method) Subcooled liquid VP: 0.000242 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): 6.517e+005 log Kow used: -0.76 (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: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.212E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.76 (KowWin est) Log Kaw used: -12.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2787 Biowin2 (Non-Linear Model) : 0.0345 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3227 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2044 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7044 Biowin6 (MITI Non-Linear Model): 0.7321 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1381 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): 0.0323 Pa (0.000242 mm Hg) Log Koa (Koawin est ): 11.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3E-005 Octanol/air (Koa) model: 0.169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00335 Mackay model : 0.00738 Octanol/air (Koa) model: 0.931 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.0973 E-12 cm3/molecule-sec Half-Life = 0.463 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.557 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00537 (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: -0.76 (estimated) Volatilization from Water: Henry LC: 6.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.248E+011 hours (5.201E+009 days) Half-Life from Model Lake : 1.362E+012 hours (5.674E+010 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 2.19e-007 11.1 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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