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CAS Num: 000078-79-5
SMILES : C(C=C)(=C)C
CHEM : 1,3-Butadiene, 2-methyl-
MOL FOR: C5 H8
MOL WT : 68.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.58
Log Kow (Exper. database match) = 2.42
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 34.95 (Adapted Stein & Brown method)
Melting Pt (deg C): -118.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 551 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.35E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -145.9 deg C
BP (exp database): 34.0 deg C
VP (exp database): 5.50E+02 mm Hg (7.33E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 338.6
log Kow used: 2.42 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 642 mg/L (25 deg C)
Exper. Ref: MCAULIFFE,C (1966)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1186.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-001 atm-m3/mole (1.24E+004 Pa-m3/mole)
Group Method: 6.14E-002 atm-m3/mole (6.23E+003 Pa-m3/mole)
Exper Database: 7.67E-02 atm-m3/mole (7.77E+003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.459E-001 atm-m3/mole (1.478E+004 Pa-m3/mole)
VP: 551 mm Hg (source: MPBPVP)
WS: 339 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (exp database)
Log Kaw used: 0.496 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.924
Log Koa (experimental database): 2.060
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) : 0.5408
Biowin6 (MITI Non-Linear Model): 0.6729
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3889
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3597
BioHC Half-Life (days) : 2.2892
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.33E+004 Pa (550 mm Hg)
Log Koa (Exp database): 2.060
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.09E-011
Octanol/air (Koa) model: 2.82E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.48E-009
Mackay model : 3.27E-009
Octanol/air (Koa) model: 2.25E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.1360 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.221 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.400000 E-17 cm3/molecule-sec
Half-Life = 0.819 Days (at 7E11 mol/cm3)
Half-Life = 19.646 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.38E-009 (Junge-Pankow, Mackay avg)
2.25E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.7 L/kg (MCI method)
Log Koc: 1.783 (MCI method)
Koc : 125.9 L/kg (Kow method)
Log Koc: 2.100 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.264 (BCF = 18.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2286 days (HL = 0.5907 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.331 (BCF = 21.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.331 (BAF = 21.43)
log Kow used: 2.42 (expkow database)
Volatilization from Water:
Henry LC: 0.0767 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.8485 hours (50.91 min)
Half-Life from Model Lake : 78.46 hours (3.269 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.76 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.92 percent
Total to Air: 95.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.83 2.24 1000
Water 92 360 1000
Soil 3.77 720 1000
Sediment 0.397 3.24e+003 0
Persistence Time: 66.9 hr