CAS Number: 110-22-5
SMILES : O=C(OOC(=O)C)C
CHEM   : Peroxide, diacetyl
MOL FOR: C4 H6 O4 
MOL WT : 118.09
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  0.52
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  97.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -120.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  35.4  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.73E+003  (Modified Grain method)
    MP  (exp database):  30 deg C
    Subcooled liquid VP: 39.3 mm Hg (25 deg C, Mod-Grain method)
                       : 5.24E+003 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.649e+004
       log Kow used: 0.52 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7669e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Peroxy Esters 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.03E-005  atm-m3/mole  (9.15E+000 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.507E-004 atm-m3/mole  (1.527E+001 Pa-m3/mole)
      VP:   35.4 mm Hg (source: MPBPVP)
      WS:   3.65E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -2.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.953
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9382  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3616
   Biowin6 (MITI Non-Linear Model):   0.3006
 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):  5.24E+003 Pa (39.3 mm Hg)
  Log Koa (Koawin est  ): 2.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E-010 
       Octanol/air (Koa) model:  2.2E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-008 
       Mackay model           :  4.58E-008 
       Octanol/air (Koa) model:  1.76E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0843 E-12 cm3/molecule-sec
      Half-Life =   126.850 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.32E-008 (Junge-Pankow, Mackay avg)
      1.76E-008 (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    :  5.678  L/kg (Kow method)
      Log Koc:  0.754       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.739E+005  L/mol-sec
  Kb Half-Life at pH 8:       3.986  seconds
  Kb Half-Life at pH 7:      39.863  seconds
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1891 days (HL = 0.0647 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.060 (BCF = 1.148)
   Log BAF Arnot-Gobas method (upper trophic) = 0.060 (BAF = 1.148)
       log Kow used: 0.52 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.155  hours
    Half-Life from Model Lake :      180.1  hours   (7.503 days)
 
 Removal In Wastewater Treatment:
    Total removal:               6.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                4.47  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       18.4            3.04e+003    1000       
   Water     42.6            360          1000       
   Soil      38.9            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 286 hr