CAS Number: 37160-77-3
SMILES : CCCCCC(C(=O)C)O
CHEM   : 3-hydroxyoctan-2-one
MOL FOR: C8 H16 O2 
MOL WT : 144.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  1.60
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  220.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0209  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  2.79  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.119e+004
       log Kow used: 1.60 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2831.7 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       a-,b-Ketone alcohol
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.19E-005  atm-m3/mole  (3.23E+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:  3.544E-007 atm-m3/mole  (3.591E-002 Pa-m3/mole)
      VP:   0.0209 mm Hg (source: MPBPVP)
      WS:   1.12E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -2.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.485
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9529
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3163  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0160  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7098
   Biowin6 (MITI Non-Linear Model):   0.8649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0382
 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):  2.56 Pa (0.0192 mm Hg)
  Log Koa (Koawin est  ): 4.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  7.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-005 
       Mackay model           :  9.37E-005 
       Octanol/air (Koa) model:  6E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1284 E-12 cm3/molecule-sec
      Half-Life =     0.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      6.8E-005 (Junge-Pankow, Mackay avg)
      6E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  39.29  L/kg (Kow method)
      Log Koc:  1.594       (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 = 0.723 (BCF = 5.281 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2269 days (HL = 0.05931 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.553 (BCF = 3.572)
   Log BAF Arnot-Gobas method (upper trophic) = 0.553 (BAF = 3.572)
       log Kow used: 1.60 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.27  hours
    Half-Life from Model Lake :      354.5  hours   (14.77 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.69  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                1.71  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.41            17           1000       
   Water     37.6            208          1000       
   Soil      59              416          1000       
   Sediment  0.0791          1.87e+003    0          
     Persistence Time: 230 hr