CAS Num: 068311-05-7
SMILES : C(#N)C(C(C=C(C1C2)C)C2C(C)C)C1
CHEM   : Bicyclo[2.2.2]oct-5-ene-2-carbonitrile, 5-methyl-7-(1-methylethyl)-
MOL FOR: C13 H19 N1 
MOL WT : 189.30
------------------------------ 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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  283.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00281  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.374  (Modified Grain method)
    Subcooled liquid VP: 0.00469 mm Hg (25 deg C, Mod-Grain method)
                       : 0.625 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.49
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.649 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.39E-004  atm-m3/mole  (1.41E+001 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:  9.345E-005 atm-m3/mole  (9.468E+000 Pa-m3/mole)
      VP:   0.00281 mm Hg (source: MPBPVP)
      WS:   7.49 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -2.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9644
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2666
   Biowin6 (MITI Non-Linear Model):   0.0594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2758
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.625 Pa (0.00469 mm Hg)
  Log Koa (Koawin est  ): 6.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E-006 
       Octanol/air (Koa) model:  6.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000173 
       Mackay model           :  0.000384 
       Octanol/air (Koa) model:  4.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.6207 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000278 (Junge-Pankow, Mackay avg)
      4.99E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2446  L/kg (MCI method)
      Log Koc:  3.388       (MCI method)
      Koc    :  4152  L/kg (Kow method)
      Log Koc:  3.618       (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 = 2.414 (BCF = 259.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.9448 days (HL = 8.807 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.026 (BCF = 1062)
   Log BAF Arnot-Gobas method (upper trophic) = 3.045 (BAF = 1110)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000139 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.199  hours
    Half-Life from Model Lake :      193.9  hours   (8.079 days)

 Removal In Wastewater Treatment:
    Total removal:              41.00  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.64  percent
    Total to Air:                4.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.034           0.509        1000       
   Water     12.8            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  1.79            8.1e+003     0          
     Persistence Time: 977 hr