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CAS Number: 106-99-0
SMILES : C(C=C)=C
CHEM : 1,3-Butadiene
MOL FOR: C4 H6
MOL WT : 54.09
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.03
Log Kow (Exper. database match) = 1.99
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 15.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -123.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E+003 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.74E+005 (Mean VP of Antoine & Grain methods)
MP (exp database): -108.9 deg C
BP (exp database): -4.4 deg C
VP (exp database): 2.11E+03 mm Hg (2.81E+005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 792.3
log Kow used: 1.99 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 735 mg/L (25 deg C)
Exper. Ref: MCAULIFFE,C (1966)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1974.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.79E-002 atm-m3/mole (7.90E+003 Pa-m3/mole)
Group Method: 7.05E-002 atm-m3/mole (7.15E+003 Pa-m3/mole)
Exper Database: 7.36E-02 atm-m3/mole (7.46E+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: 6.827E-002 atm-m3/mole (6.917E+003 Pa-m3/mole)
VP: 2.05E+003 mm Hg (source: MPBPVP)
WS: 792 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.99 (exp database)
Log Kaw used: 0.478 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.512
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7218
Biowin2 (Non-Linear Model) : 0.9038
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0796 (weeks )
Biowin4 (Primary Survey Model) : 3.7697 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5884
Biowin6 (MITI Non-Linear Model): 0.7568
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3949
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4499
BioHC Half-Life (days) : 2.8179
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.81E+005 Pa (2.11E+003 mm Hg)
Log Koa (Koawin est ): 1.512
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-011
Octanol/air (Koa) model: 7.98E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.85E-010
Mackay model : 8.53E-010
Octanol/air (Koa) model: 6.38E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.6000 E-12 cm3/molecule-sec
Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.927 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec
Half-Life = 1.415 Days (at 7E11 mol/cm3)
Half-Life = 33.956 Hrs
Fraction sorbed to airborne particulates (phi):
6.19E-010 (Junge-Pankow, Mackay avg)
6.38E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 39.6 L/kg (MCI method)
Log Koc: 1.598 (MCI method)
Koc : 53.3 L/kg (Kow method)
Log Koc: 1.727 (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 v3.01):
Log BCF from regression-based method = 0.980 (BCF = 9.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4711 days (HL = 0.338 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.000 (BCF = 10.01)
Log BAF Arnot-Gobas method (upper trophic) = 1.000 (BAF = 10.01)
log Kow used: 1.99 (expkow database)
Volatilization from Water:
Henry LC: 0.0736 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.7563 hours (45.38 min)
Half-Life from Model Lake : 69.92 hours (2.913 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.62 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.53 percent
Total to Air: 96.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.74 3.46 1000
Water 90.9 360 1000
Soil 3.02 720 1000
Sediment 0.316 3.24e+003 0
Persistence Time: 67.7 hr