CAS Num: 000142-82-5
SMILES : C(CCCCC)C
CHEM   : Heptane
MOL FOR: C7 H16 
MOL WT : 100.21
------------------------------ 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) =  3.78
    Log Kow (Exper. database match) =  4.66
       Exper. Ref:  MILLER,MM ET AL. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  96.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  45.9  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  6.12E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -90.6 deg C
    BP  (exp database):  98.5 deg C
    VP  (exp database):  4.60E+01 mm Hg (6.13E+003 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.554
       log Kow used: 4.66 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.4 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6374 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:   2.39E+000  atm-m3/mole  (2.42E+005 Pa-m3/mole)
   Exper Database: 2.00E+00  atm-m3/mole  (2.03E+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:  1.703E+000 atm-m3/mole  (1.725E+005 Pa-m3/mole)
      VP:   45.9 mm Hg (source: MPBPVP)
      WS:   3.55 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (exp database)
  Log Kaw used:  1.913  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.747
      Log Koa (experimental database):  2.950

 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)    :   0.6619
   Biowin6 (MITI Non-Linear Model):   0.8605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4892
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7385
     BioHC Half-Life (days)     :   5.4758

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.13E+003 Pa (46 mm Hg)
  Log Koa (Exp database): 2.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-010 
       Octanol/air (Koa) model:  2.19E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-008 
       Mackay model           :  3.91E-008 
       Octanol/air (Koa) model:  1.75E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8713 E-12 cm3/molecule-sec
      Half-Life =     1.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.84E-008 (Junge-Pankow, Mackay avg)
      1.75E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  239.7  L/kg (MCI method)
      Log Koc:  2.380       (MCI method)
      Koc    :  1.107E+004  L/kg (Kow method)
      Log Koc:  4.044       (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 = 2.742 (BCF = 551.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2835 days (HL = 1.921 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.834 (BCF = 681.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.837 (BAF = 687.7)
       log Kow used: 4.66 (expkow database)

 Volatilization from Water:
    Henry LC:  2 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.022  hours
    Half-Life from Model Lake :      95.09  hours   (3.962 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.91  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    38.71  percent
    Total to Air:               61.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.9            35.9         1000       
   Water     63.4            208          1000       
   Soil      1.19            416          1000       
   Sediment  0.553           1.87e+003    0          
     Persistence Time: 77 hr