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- Charge
(Z)-(3-Carboxy-1-hydroxy-2-propen-1-ylidene)oxonium
[H]/[O+]=C(/C=CC(=O)O)\O
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p+1
VZCYOOQTPOCHFL-UHFFFAOYSA-O
Date of deprecation: 13:31, Nov 16, 2016 Reason for deprecation: Deprecate record: carboxylic acid acting as a base - possible but generally unlikely
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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) = -0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.32 (Adapted Stein & Brown method) Melting Pt (deg C): 50.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00109 (Modified Grain method) Subcooled liquid VP: 0.00189 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): 1e+006 log Kow used: -0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0063e+005 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.679E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7645 Biowin2 (Non-Linear Model) : 0.8797 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3050 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0644 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5574 Biowin6 (MITI Non-Linear Model): 0.5835 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8758 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): 0.252 Pa (0.00189 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00043 Mackay model : 0.000951 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4000 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 23.0600 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.292 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.566 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000691 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: -0.93 (estimated) Volatilization from Water: Henry LC: 1.68E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.773E+006 hours (1.572E+005 days) Half-Life from Model Lake : 4.116E+007 hours (1.715E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0059 12.1 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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