CAS Number: 7786-52-9
SMILES : CCCCCC(=O)CCO
CHEM   : 
MOL FOR: C8 H16 O2 
MOL WT : 144.22
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  0.76
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  237.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00712  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  0.949  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5.885e+004
       log Kow used: 0.76 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33324 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Ketone alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.47E-009  atm-m3/mole  (7.57E-004 Pa-m3/mole)
   Group Method:   2.56E-009  atm-m3/mole  (2.60E-004 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:  2.296E-008 atm-m3/mole  (2.326E-003 Pa-m3/mole)
      VP:   0.00712 mm Hg (source: MPBPVP)
      WS:   5.89E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -6.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.275
      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)    :   0.8589
   Biowin6 (MITI Non-Linear Model):   0.9425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3356
 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):  0.897 Pa (0.00673 mm Hg)
  Log Koa (Koawin est  ): 7.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-006 
       Octanol/air (Koa) model:  4.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000267 
       Octanol/air (Koa) model:  0.00037 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8219 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000194 (Junge-Pankow, Mackay avg)
      0.00037 (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    :  13.48  L/kg (Kow method)
      Log Koc:  1.130       (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 v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4919 days (HL = 0.03222 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.089 (BCF = 1.228)
   Log BAF Arnot-Gobas method (upper trophic) = 0.089 (BAF = 1.228)
       log Kow used: 0.76 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.56E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.747E+005  hours   (1.144E+004 days)
    Half-Life from Model Lake : 2.996E+006  hours   (1.248E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0807          11.8         1000       
   Water     28.5            208          1000       
   Soil      71.4            416          1000       
   Sediment  0.06            1.87e+003    0          
     Persistence Time: 404 hr