CAS Num: 000627-59-8
SMILES : CC(O)CCC(C)C
CHEM   : 5-Methyl-2-hexanol
MOL FOR: C7 H16 O1 
MOL WT : 116.21
------------------------------ 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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  147.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  170  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  151 deg C
    VP  (exp database):  2.03E+00 mm Hg (2.71E+002 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4725
       log Kow used: 2.17 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4900 mg/L (25 deg C)
        Exper. Ref:  BARTON,AFM (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6618.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.34E-005  atm-m3/mole  (2.37E+000 Pa-m3/mole)
   Group Method:   5.48E-005  atm-m3/mole  (5.55E+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:  4.142E-005 atm-m3/mole  (4.197E+000 Pa-m3/mole)
      VP:   1.28 mm Hg (source: MPBPVP)
      WS:   4.73E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -3.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8510
   Biowin2 (Non-Linear Model)     :   0.9225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8095  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5263
   Biowin6 (MITI Non-Linear Model):   0.7095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4504
 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):  271 Pa (2.03 mm Hg)
  Log Koa (Koawin est  ): 5.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-008 
       Octanol/air (Koa) model:  3.79E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-007 
       Mackay model           :  8.87E-007 
       Octanol/air (Koa) model:  3.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2058 E-12 cm3/molecule-sec
      Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      6.44E-007 (Junge-Pankow, Mackay avg)
      3.03E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  14.86  L/kg (MCI method)
      Log Koc:  1.172       (MCI method)
      Koc    :  51.75  L/kg (Kow method)
      Log Koc:  1.714       (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 = 1.097 (BCF = 12.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8293 days (HL = 0.1482 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.079 (BCF = 11.99)
   Log BAF Arnot-Gobas method (upper trophic) = 1.079 (BAF = 11.99)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      28.07  hours   (1.17 days)
    Half-Life from Model Lake :      396.6  hours   (16.53 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.35            18.1         1000       
   Water     37.4            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0919          3.24e+003    0          
     Persistence Time: 356 hr