3-Methyl-2-butenoic acid
CC(=CC(=O)O)C
InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
YYPNJNDODFVZLE-UHFFFAOYSA-N
CSID:10468, http://www.chemspider.com/Chemical-Structure.10468.html (accessed 10:59, Apr 18, 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) = 1.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.47 (Adapted Stein & Brown method) Melting Pt (deg C): 5.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.146 (Modified Grain method) MP (exp database): 69.5 deg C BP (exp database): 197 deg C Subcooled liquid VP: 0.383 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): 1.845e+004 log Kow used: 1.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22010 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 : 7.09E-007 atm-m3/mole Group Method: 1.69E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.042E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (KowWin est) Log Kaw used: -4.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7726 Biowin2 (Non-Linear Model) : 0.9029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3425 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0889 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6025 Biowin6 (MITI Non-Linear Model): 0.6979 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7902 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): 51.1 Pa (0.383 mm Hg) Log Koa (Koawin est ): 5.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.87E-008 Octanol/air (Koa) model: 2.13E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.12E-006 Mackay model : 4.7E-006 Octanol/air (Koa) model: 1.7E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.2070 E-12 cm3/molecule-sec Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.113 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 3.41E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.423 Log Koc: 0.534 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: 1.69E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3467 hours (144.5 days) Half-Life from Model Lake : 3.791E+004 hours (1580 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.456 2.56 1000 Water 37 208 1000 Soil 62.5 416 1000 Sediment 0.0782 1.87e+003 0 Persistence Time: 255 hr
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