CAS Number: 629-08-3
SMILES : C(#N)CCCCCC
CHEM   : Heptanenitrile
MOL FOR: C7 H13 N1 
MOL WT : 111.19
------------------------------ 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) =  2.31
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  185.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.834  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  111  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  183 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  623.5
       log Kow used: 2.31 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1245.3 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.26E-004  atm-m3/mole  (1.28E+001 Pa-m3/mole)
   Group Method:   1.51E-004  atm-m3/mole  (1.53E+001 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:  1.957E-004 atm-m3/mole  (1.983E+001 Pa-m3/mole)
      VP:   0.834 mm Hg (source: MPBPVP)
      WS:   624 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -2.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.598
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1100
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1694  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8912  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7005
   Biowin6 (MITI Non-Linear Model):   0.8477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5687
 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):  101 Pa (0.759 mm Hg)
  Log Koa (Koawin est  ): 4.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-008 
       Octanol/air (Koa) model:  9.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-006 
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  7.78E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4983 E-12 cm3/molecule-sec
      Half-Life =     2.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.72E-006 (Junge-Pankow, Mackay avg)
      7.78E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  93.88  L/kg (MCI method)
      Log Koc:  1.973       (MCI method)
      Koc    :  393.5  L/kg (Kow method)
      Log Koc:  2.595       (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 = 1.191 (BCF = 15.53 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5578 days (HL = 0.2768 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.256 (BCF = 18.02)
   Log BAF Arnot-Gobas method (upper trophic) = 1.256 (BAF = 18.02)
       log Kow used: 2.31 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000151 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.165  hours
    Half-Life from Model Lake :      144.8  hours   (6.032 days)
 
 Removal In Wastewater Treatment:
    Total removal:               9.43  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.43  percent
    Total to Air:                6.91  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.89            57.1         1000       
   Water     25.5            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 369 hr