CAS Number: 591-76-4
SMILES : C(CCCC)(C)C
CHEM   : Hexane, 2-methyl-
MOL FOR: C7 H16 
MOL WT : 100.21
------------------------------ 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) =  3.71
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  81.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -92.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  64.8  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  8.64E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -118.2 deg C
    BP  (exp database):  90.0 deg C
    VP  (exp database):  6.60E+01 mm Hg (8.80E+003 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.22
       log Kow used: 3.71 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.54 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4201 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.27E+000  atm-m3/mole  (2.30E+005 Pa-m3/mole)
   Group Method:   2.87E+000  atm-m3/mole  (2.91E+005 Pa-m3/mole)
   Exper Database: 3.43E+00  atm-m3/mole  (3.48E+005 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:  3.680E-001 atm-m3/mole  (3.728E+004 Pa-m3/mole)
      VP:   64.8 mm Hg (source: MPBPVP)
      WS:   23.2 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  2.147  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.563
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8083
   Biowin2 (Non-Linear Model)     :   0.9686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2761  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5128
   Biowin6 (MITI Non-Linear Model):   0.7068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1918
 Ready Biodegradability Prediction:   YES
 
 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6893
     BioHC Half-Life (days)     :   4.8900
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.8E+003 Pa (66 mm Hg)
  Log Koa (Koawin est  ): 1.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-010 
       Octanol/air (Koa) model:  8.97E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-008 
       Mackay model           :  2.73E-008 
       Octanol/air (Koa) model:  7.18E-010 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8630 E-12 cm3/molecule-sec
      Half-Life =     1.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.98E-008 (Junge-Pankow, Mackay avg)
      7.18E-010 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  201.6  L/kg (MCI method)
      Log Koc:  2.304       (MCI method)
      Koc    :  1658  L/kg (Kow method)
      Log Koc:  3.220       (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 = 2.112 (BCF = 129.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0044 days (HL = 0.99 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.370 (BCF = 234.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.370 (BAF = 234.4)
       log Kow used: 3.71 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.43 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.022  hours
    Half-Life from Model Lake :      95.08  hours   (3.962 days)
 
 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.93  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:    10.31  percent
    Total to Air:               89.58  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.6            37.4         1000       
   Water     62.9            208          1000       
   Soil      1.02            416          1000       
   Sediment  0.49            1.87e+003    0          
     Persistence Time: 77.6 hr