CAS Num: 000123-76-2
SMILES : O=C(O)CCC(=O)C
CHEM   : Pentanoic acid, 4-oxo-
MOL FOR: C5 H8 O3 
MOL WT : 116.12
------------------------------ 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) =  -0.49
    Log Kow (Exper. database match) =  -0.49
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  225.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0284  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.79  (Modified Grain method)
    MP  (exp database):  33 deg C
    BP  (exp database):  245.5 deg C
    VP  (exp database):  1.12E-03 mm Hg (1.49E-001 Pa) at 25 deg C
    Subcooled liquid VP: 0.00134 mm Hg (25 deg C, exp database VP )
                       : 0.179 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.746e+005
       log Kow used: -0.49 (expkow database)
       no-melting pt equation used

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

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.89E-010  atm-m3/mole  (4.96E-005 Pa-m3/mole)
   Group Method:   5.48E-011  atm-m3/mole  (5.55E-006 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:  6.432E-009 atm-m3/mole  (6.518E-004 Pa-m3/mole)
      VP:   0.0284 mm Hg (source: MPBPVP)
      WS:   6.75E+005 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (exp database)
  Log Kaw used:  -7.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7718
   Biowin2 (Non-Linear Model)     :   0.8249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2847  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0436  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7648
   Biowin6 (MITI Non-Linear Model):   0.8829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 7.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  3.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.000318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2156 E-12 cm3/molecule-sec
      Half-Life =     2.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000974 (Junge-Pankow, Mackay avg)
      0.000318 (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    :  1.203  L/kg (Kow method)
      Log Koc:  0.080       (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) = -1.4917 days (HL = 0.03223 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9125)
   Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9125)
       log Kow used: -0.49 (expkow database)

 Volatilization from Water:
    Henry LC:  5.48E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.151E+007  hours   (4.797E+005 days)
    Half-Life from Model Lake : 1.256E+008  hours   (5.233E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00191         60.9         1000       
   Water     33.5            208          1000       
   Soil      66.5            416          1000       
   Sediment  0.0592          1.87e+003    0          
     Persistence Time: 391 hr