CAS Number: 104-76-7
SMILES : OCC(CCCC)CC
CHEM   : 1-Hexanol, 2-ethyl-
MOL FOR: C8 H18 O1 
MOL WT : 130.23
------------------------------ 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) =  2.73
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  188.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.185  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  24.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -70 deg C
    BP  (exp database):  184.6 deg C
    VP  (exp database):  1.36E-01 mm Hg (1.81E+001 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1379
       log Kow used: 2.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  880 mg/L (25 deg C)
        Exper. Ref:  AMIDON,GL ET AL. (1974)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1285.3 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.10E-005  atm-m3/mole  (3.14E+000 Pa-m3/mole)
   Group Method:   4.66E-005  atm-m3/mole  (4.72E+000 Pa-m3/mole)
   Exper Database: 2.65E-05  atm-m3/mole  (2.69E+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:  2.299E-005 atm-m3/mole  (2.329E+000 Pa-m3/mole)
      VP:   0.185 mm Hg (source: MPBPVP)
      WS:   1.38E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -2.965  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.695
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3697  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0584  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6831
   Biowin6 (MITI Non-Linear Model):   0.8649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4561
 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):  18.1 Pa (0.136 mm Hg)
  Log Koa (Koawin est  ): 5.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-007 
       Octanol/air (Koa) model:  1.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-006 
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  9.73E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2292 E-12 cm3/molecule-sec
      Half-Life =     0.809 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      9.61E-006 (Junge-Pankow, Mackay avg)
      9.73E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  35.28  L/kg (MCI method)
      Log Koc:  1.547       (MCI method)
      Koc    :  105.6  L/kg (Kow method)
      Log Koc:  2.024       (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 = 1.470 (BCF = 29.48 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6389 days (HL = 0.2297 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.543 (BCF = 34.88)
   Log BAF Arnot-Gobas method (upper trophic) = 1.543 (BAF = 34.88)
       log Kow used: 2.73 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.65E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      26.38  hours   (1.099 days)
    Half-Life from Model Lake :      383.4  hours   (15.98 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.32  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.80  percent
    Total to Air:                1.41  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.18            19.4         1000       
   Water     31.9            208          1000       
   Soil      64.8            416          1000       
   Sediment  0.0959          1.87e+003    0          
     Persistence Time: 255 hr