3-Methyl-1,2-butadiene
CC(=C=C)C
InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3
PAKGDPSCXSUALC-UHFFFAOYSA-N
CSID:11222, http://www.chemspider.com/Chemical-Structure.11222.html (accessed 23:15, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 39.01 (Adapted Stein & Brown method) Melting Pt (deg C): -113.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 430 (Mean VP of Antoine & Grain methods) MP (exp database): -113.6 deg C BP (exp database): 40.83 deg C VP (exp database): 4.26E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 233.4 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1705.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.651E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: 0.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7151 Biowin2 (Non-Linear Model) : 0.8851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0486 (weeks ) Biowin4 (Primary Survey Model) : 3.7495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5227 Biowin6 (MITI Non-Linear Model): 0.6581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5299 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.2827 BioHC Half-Life (days) : 1.9174 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.68E+004 Pa (426 mm Hg) Log Koa (Koawin est ): 1.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.28E-011 Octanol/air (Koa) model: 1.61E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.91E-009 Mackay model : 4.23E-009 Octanol/air (Koa) model: 1.29E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.2720 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.241 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.633750 E-17 cm3/molecule-sec Half-Life = 1.808 Days (at 7E11 mol/cm3) Half-Life = 43.399 Hrs Fraction sorbed to airborne particulates (phi): 3.07E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.49 Log Koc: 1.455 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 = 1.309 (BCF = 20.37) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 0.152 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.8454 hours (50.72 min) Half-Life from Model Lake : 78.43 hours (3.268 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.34 percent Total biodegradation: 0.02 percent Total sludge adsorption: 1.23 percent Total to Air: 97.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.55 4.09 1000 Water 88.5 360 1000 Soil 4.26 720 1000 Sediment 0.738 3.24e+003 0 Persistence Time: 69.5 hr
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