- Double-bond stereo
(3E,5E)-6-Hydroxy-2-oxo-6-phenyl-3,5-hexadienoic acid
c1ccc(cc1)/C(=C\C=C\C(=O)C(=O)O)/O
InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,13H,(H,15,16)/b8-4+,10-7+
YOVXRIACERVBAG-AJQRHIRFSA-N
CSID:4573836, http://www.chemspider.com/Chemical-Structure.4573836.html (accessed 03:55, Sep 22, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.59 (Adapted Stein & Brown method) Melting Pt (deg C): 148.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-009 (Modified Grain method) Subcooled liquid VP: 1.27E-007 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): 5542 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1233.7 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 : 1.89E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.632E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -12.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0032 Biowin2 (Non-Linear Model) : 0.9698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2635 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0528 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4649 Biowin6 (MITI Non-Linear Model): 0.2791 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6761 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.69E-005 Pa (1.27E-007 mm Hg) Log Koa (Koawin est ): 13.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.177 Octanol/air (Koa) model: 7.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.865 Mackay model : 0.934 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.9932 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.860 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs Fraction sorbed to airborne particulates (phi): 0.899 (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: 1.40 (estimated) Volatilization from Water: Henry LC: 1.89E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.576E+010 hours (1.907E+009 days) Half-Life from Model Lake : 4.992E+011 hours (2.08E+010 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 5.39e-006 1.61 1000 Water 28 208 1000 Soil 71.9 416 1000 Sediment 0.0593 1.87e+003 0 Persistence Time: 415 hr
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