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