CAS Num: 000078-94-4
SMILES : O=C(C=C)C
CHEM   : 3-Buten-2-one
MOL FOR: C4 H6 O1 
MOL WT : 70.09
------------------------------ 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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  68.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  91.3  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.22E+004  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  81.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.063e+004
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10977 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.61E-005  atm-m3/mole  (2.65E+000 Pa-m3/mole)
   Group Method:   1.38E-005  atm-m3/mole  (1.39E+000 Pa-m3/mole)
   Exper Database: 4.65E-05  atm-m3/mole  (4.71E+000 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:  1.389E-004 atm-m3/mole  (1.407E+001 Pa-m3/mole)
      VP:   91.3 mm Hg (source: MPBPVP)
      WS:   6.06E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -2.721  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7210
   Biowin2 (Non-Linear Model)     :   0.8264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0218  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6403
   Biowin6 (MITI Non-Linear Model):   0.8085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1441
 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):  1.18E+004 Pa (88.5 mm Hg)
  Log Koa (Koawin est  ): 3.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-010 
       Octanol/air (Koa) model:  3.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.18E-009 
       Mackay model           :  2.03E-008 
       Octanol/air (Koa) model:  2.66E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7720 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.399 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.472500 E-17 cm3/molecule-sec
      Half-Life =     2.425 Days (at 7E11 mol/cm3)
      Half-Life =     58.209 Hrs
   Fraction sorbed to airborne particulates (phi):
      1.48E-008 (Junge-Pankow, Mackay avg)
      2.66E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4.51  L/kg (MCI method)
      Log Koc:  0.654       (MCI method)
      Koc    :  22.26  L/kg (Kow method)
      Log Koc:  1.347       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2297 days (HL = 0.05892 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.035 (BCF = 1.084)
   Log BAF Arnot-Gobas method (upper trophic) = 0.035 (BAF = 1.084)
       log Kow used: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       11.4  hours
    Half-Life from Model Lake :      194.5  hours   (8.105 days)

 Removal In Wastewater Treatment:
    Total removal:               4.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                2.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.23            11           1000       
   Water     44.5            360          1000       
   Soil      53.1            720          1000       
   Sediment  0.09            3.24e+003    0          
     Persistence Time: 291 hr