CAS Number: 112-96-9
SMILES : O=C=NCCCCCCCCCCCCCCCCCC
CHEM   : Octadecane, 1-isocyanato-
MOL FOR: C19 H37 N1 O1 
MOL WT : 295.51
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  9.14
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  355.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00195  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.26  (Modified Grain method)
    MP  (exp database):  20 deg C
    BP  (exp database):  300 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.000206
       log Kow used: 9.14 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018587 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.14E-001  atm-m3/mole  (1.16E+004 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  3.681E+000 atm-m3/mole  (3.729E+005 Pa-m3/mole)
      VP:   0.00195 mm Hg (source: MPBPVP)
      WS:   0.000206 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.14  (KowWin est)
  Log Kaw used:  0.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.472
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7153
   Biowin2 (Non-Linear Model)     :   0.6584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8445  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6735
   Biowin6 (MITI Non-Linear Model):   0.7884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8806
 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):  0.26 Pa (0.00195 mm Hg)
  Log Koa (Koawin est  ): 8.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  7.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000417 
       Mackay model           :  0.000922 
       Octanol/air (Koa) model:  0.00579 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6606 E-12 cm3/molecule-sec
      Half-Life =     0.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000669 (Junge-Pankow, Mackay avg)
      0.00579 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.068E+006  L/kg (MCI method)
      Log Koc:  6.029       (MCI method)
      Koc    :  8.555E+007  L/kg (Kow method)
      Log Koc:  7.932       (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 = 2.481 (BCF = 302.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.2031 days (HL = 15.96 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.365 (BCF = 23.16)
   Log BAF Arnot-Gobas method (upper trophic) = 3.841 (BAF = 6938)
       log Kow used: 9.14 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.763  hours
    Half-Life from Model Lake :      163.4  hours   (6.807 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.927           10.9         1000       
   Water     21.7            360          1000       
   Soil      67.8            720          1000       
   Sediment  9.56            3.24e+003    0          
     Persistence Time: 501 hr