CAS Num: 000123-54-6
SMILES : O=C(CC(=O)C)C
CHEM   : 2,4-Pentanedione
MOL FOR: C5 H8 O2 
MOL WT : 100.12
------------------------------ 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) =  0.05
    Log Kow (Exper. database match) =  0.40
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  140.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.16E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -23 deg C
    BP  (exp database):  138 deg C
    VP  (exp database):  2.96E+00 mm Hg (3.95E+002 Pa) at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.322e+004
       log Kow used: 0.40 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.66e+005 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Diketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.33E-008  atm-m3/mole  (3.38E-003 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 2.35E-06  atm-m3/mole  (2.38E-001 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:  2.151E-005 atm-m3/mole  (2.180E+000 Pa-m3/mole)
      VP:   8.69 mm Hg (source: MPBPVP)
      WS:   5.32E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (exp database)
  Log Kaw used:  -4.017  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7135
   Biowin2 (Non-Linear Model)     :   0.6640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9330  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7000
   Biowin6 (MITI Non-Linear Model):   0.8545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0809
 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):  395 Pa (2.96 mm Hg)
  Log Koa (Koawin est  ): 4.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-009 
       Octanol/air (Koa) model:  6.41E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-007 
       Mackay model           :  6.08E-007 
       Octanol/air (Koa) model:  5.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7294 E-12 cm3/molecule-sec
      Half-Life =    14.665 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      4.41E-007 (Junge-Pankow, Mackay avg)
      5.13E-007 (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    :  34.48  L/kg (Kow method)
      Log Koc:  1.538       (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) = -1.5166 days (HL = 0.03044 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.017 (BCF = 1.039)
   Log BAF Arnot-Gobas method (upper trophic) = 0.017 (BAF = 1.039)
       log Kow used: 0.40 (expkow database)

 Volatilization from Water:
    Henry LC:  2.35E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      250.3  hours   (10.43 days)
    Half-Life from Model Lake :       2815  hours   (117.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.61            223          1000       
   Water     43.9            360          1000       
   Soil      49.4            720          1000       
   Sediment  0.0822          3.24e+003    0          
     Persistence Time: 381 hr