CAS Num: 022629-49-8
SMILES : C(#N)C=CCCCCCCCCCC
CHEM   : 2-Tridecenenitrile
MOL FOR: C13 H23 N1 
MOL WT : 193.34
------------------------------ 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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  297.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00192  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.256  (Modified Grain method)
    Subcooled liquid VP: 0.00223 mm Hg (25 deg C, Mod-Grain method)
                       : 0.298 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.271
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8723 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.76E-003  atm-m3/mole  (2.80E+002 Pa-m3/mole)
   Group Method:   3.62E-003  atm-m3/mole  (3.67E+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:  3.843E-004 atm-m3/mole  (3.894E+001 Pa-m3/mole)
      VP:   0.00192 mm Hg (source: MPBPVP)
      WS:   1.27 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -0.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0709
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9879  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7727  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6662
   Biowin6 (MITI Non-Linear Model):   0.7540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5256
 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):  0.297 Pa (0.00223 mm Hg)
  Log Koa (Koawin est  ): 5.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  2.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000364 
       Mackay model           :  0.000807 
       Octanol/air (Koa) model:  1.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3803 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  22.5963 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.003 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028438 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    40.299 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.149 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.000585 (Junge-Pankow, Mackay avg)
      1.91E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3439  L/kg (MCI method)
      Log Koc:  3.536       (MCI method)
      Koc    :  1.274E+004  L/kg (Kow method)
      Log Koc:  4.105       (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 = 1.619 (BCF = 41.61 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3655 days (HL = 2.32 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.940 (BCF = 870.3)
   Log BAF Arnot-Gobas method (upper trophic) = 2.953 (BAF = 896.4)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.00362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.644  hours
    Half-Life from Model Lake :      134.5  hours   (5.605 days)

 Removal In Wastewater Treatment:
    Total removal:              85.30  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    69.24  percent
    Total to Air:               15.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             11.9         1000       
   Water     17.2            360          1000       
   Soil      78.9            720          1000       
   Sediment  1.85            3.24e+003    0          
     Persistence Time: 370 hr