CAS Num: 000431-03-8
SMILES : O=C(C(=O)C)C
CHEM   : 2,3-Butanedione
MOL FOR: C4 H6 O2 
MOL WT : 86.09
------------------------------ 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) =  -1.34
    Log Kow (Exper. database match) =  -1.34
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  117.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  70.2  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  9.36E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -1.2 deg C
    BP  (exp database):  88 deg C
    VP  (exp database):  5.68E+01 mm Hg (7.57E+003 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.34 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+005 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & HE,Y (2003)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95653 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.97E-007  atm-m3/mole  (2.00E-002 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 1.33E-05  atm-m3/mole  (1.35E+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:  7.952E-006 atm-m3/mole  (8.057E-001 Pa-m3/mole)
      VP:   70.2 mm Hg (source: MPBPVP)
      WS:   1E+006 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.34  (exp database)
  Log Kaw used:  -3.265  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7066
   Biowin2 (Non-Linear Model)     :   0.8565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0089  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4568
   Biowin6 (MITI Non-Linear Model):   0.5198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.57E+003 Pa (56.8 mm Hg)
  Log Koa (Koawin est  ): 1.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E-010 
       Octanol/air (Koa) model:  2.07E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-008 
       Mackay model           :  3.17E-008 
       Octanol/air (Koa) model:  1.65E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2040 E-12 cm3/molecule-sec
      Half-Life =    52.431 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.3E-008 (Junge-Pankow, Mackay avg)
      1.65E-009 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1  L/kg (MCI method)
      Log Koc:  0.000       (MCI method)
      Koc    :  0.5313  L/kg (Kow method)
      Log Koc:  -0.275      (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) = -1.6795 days (HL = 0.02092 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8952)
   Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8952)
       log Kow used: -1.34 (expkow database)

 Volatilization from Water:
    Henry LC:  1.33E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      41.79  hours   (1.741 days)
    Half-Life from Model Lake :      533.7  hours   (22.24 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10              1.08e+003    1000       
   Water     43.7            360          1000       
   Soil      46.2            720          1000       
   Sediment  0.0818          3.24e+003    0          
     Persistence Time: 359 hr