CAS Num: 000096-22-0
SMILES : O=C(CC)CC
CHEM   : 3-Pentanone
MOL FOR: C5 H10 O1 
MOL WT : 86.13
------------------------------ 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) =  0.75
    Log Kow (Exper. database match) =  0.99
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  95.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.9  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  5.32E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -39 deg C
    BP  (exp database):  101.9 deg C
    VP  (exp database):  3.77E+01 mm Hg (5.03E+003 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.814e+004
       log Kow used: 0.99 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.59e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & HE,Y (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.73E-005  atm-m3/mole  (8.85E+000 Pa-m3/mole)
   Group Method:   7.92E-005  atm-m3/mole  (8.02E+000 Pa-m3/mole)
   Exper Database: 5.00E-05  atm-m3/mole  (5.07E+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:  2.493E-004 atm-m3/mole  (2.526E+001 Pa-m3/mole)
      VP:   39.9 mm Hg (source: MPBPVP)
      WS:   1.81E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (exp database)
  Log Kaw used:  -2.689  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.679
      Log Koa (experimental database):  3.200

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7134
   Biowin2 (Non-Linear Model)     :   0.7913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9863  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6733
   Biowin6 (MITI Non-Linear Model):   0.8545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3370
 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):  5.03E+003 Pa (37.7 mm Hg)
  Log Koa (Exp database): 3.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-010 
       Octanol/air (Koa) model:  3.89E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.16E-008 
       Mackay model           :  4.77E-008 
       Octanol/air (Koa) model:  3.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4618 E-12 cm3/molecule-sec
      Half-Life =     4.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.47E-008 (Junge-Pankow, Mackay avg)
      3.11E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  8.602  L/kg (MCI method)
      Log Koc:  0.935       (MCI method)
      Koc    :  46.59  L/kg (Kow method)
      Log Koc:  1.668       (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) = -1.0952 days (HL = 0.08032 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.223 (BCF = 1.672)
   Log BAF Arnot-Gobas method (upper trophic) = 0.223 (BAF = 1.672)
       log Kow used: 0.99 (expkow database)

 Volatilization from Water:
    Henry LC:  5E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      11.81  hours
    Half-Life from Model Lake :      206.7  hours   (8.613 days)

 Removal In Wastewater Treatment:
    Total removal:               4.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                2.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.03            128          1000       
   Water     38.9            360          1000       
   Soil      52              720          1000       
   Sediment  0.0854          3.24e+003    0          
     Persistence Time: 330 hr