- Double-bond stereo
(3E,5E)-6-Hydroxy-2-oxo-3,5-hexadienoic acid
C(=C/C(=O)C(=O)O)\C=C\O
InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,7H,(H,9,10)/b3-1+,4-2+
MTOBWJUHQXQURZ-ZPUQHVIOSA-N
CSID:4444063, http://www.chemspider.com/Chemical-Structure.4444063.html (accessed 12:03, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.16 (Adapted Stein & Brown method) Melting Pt (deg C): 98.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-006 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 4.148e+005 log Kow used: -0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3311e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.633E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.36 (KowWin est) Log Kaw used: -10.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9113 Biowin2 (Non-Linear Model) : 0.9400 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4097 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1577 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6564 Biowin6 (MITI Non-Linear Model): 0.6628 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8615 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): 0.00404 Pa (3.03E-005 mm Hg) Log Koa (Koawin est ): 10.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000743 Octanol/air (Koa) model: 0.00622 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0261 Mackay model : 0.0561 Octanol/air (Koa) model: 0.332 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.3600 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.549 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.0411 (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: -0.36 (estimated) Volatilization from Water: Henry LC: 4.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.658E+009 hours (6.908E+007 days) Half-Life from Model Lake : 1.809E+010 hours (7.536E+008 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 1.52e-005 4.43 1000 Water 34.3 208 1000 Soil 65.7 416 1000 Sediment 0.0595 1.87e+003 0 Persistence Time: 388 hr
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