CAS Number: 629-79-8
SMILES : C(#N)CCCCCCCCCCCCCCC
CHEM   : Hexadecanenitrile
MOL FOR: C16 H31 N1 
MOL WT : 237.43
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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 v1.68 estimate) =  6.73
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  334.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000294  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0392  (Modified Grain method)
    MP  (exp database):  31 deg C
    BP  (exp database):  333 deg C
    Subcooled liquid VP: 0.000333 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0443 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.02696
       log Kow used: 6.73 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039045 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.61E-003  atm-m3/mole  (1.63E+002 Pa-m3/mole)
   Group Method:   3.38E-003  atm-m3/mole  (3.42E+002 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:  3.407E-003 atm-m3/mole  (3.452E+002 Pa-m3/mole)
      VP:   0.000294 mm Hg (source: MPBPVP)
      WS:   0.027 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -1.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.912
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0499
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8904  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7697
   Biowin6 (MITI Non-Linear Model):   0.8741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8026
 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):  0.0444 Pa (0.000333 mm Hg)
  Log Koa (Koawin est  ): 7.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E-005 
       Octanol/air (Koa) model:  2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00243 
       Mackay model           :  0.00538 
       Octanol/air (Koa) model:  0.0016 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2158 E-12 cm3/molecule-sec
      Half-Life =     0.621 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00391 (Junge-Pankow, Mackay avg)
      0.0016 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.082E+004  L/kg (MCI method)
      Log Koc:  4.318       (MCI method)
      Koc    :  1.096E+005  L/kg (Kow method)
      Log Koc:  5.040       (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 v3.01):
   Log BCF from regression-based method = 2.733 (BCF = 540.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6945 days (HL = 4.949 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.967 (BCF = 926.3)
   Log BAF Arnot-Gobas method (upper trophic) = 3.767 (BAF = 5846)
       log Kow used: 6.73 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.839  hours
    Half-Life from Model Lake :      149.3  hours   (6.219 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.84            14.9         1000       
   Water     15.4            360          1000       
   Soil      75.3            720          1000       
   Sediment  7.4             3.24e+003    0          
     Persistence Time: 447 hr