CAS Number: 68804-02-4
SMILES : CC2(C)C1CC(C)C(CC12)=CCC(#N)
CHEM   : 3-(4,7,7-trimethylbicyclo(4.1.0)hept-3-ylidene)propiononitrile
MOL FOR: C13 H19 N1 
MOL WT : 189.30
------------------------------ 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) =  4.54
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  284.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.225  (Modified Grain method)
    Subcooled liquid VP: 0.00442 mm Hg (25 deg C, Mod-Grain method)
                       : 0.589 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.562
       log Kow used: 4.54 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.972 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 :   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:  1.182E-004 atm-m3/mole  (1.197E+001 Pa-m3/mole)
      VP:   0.00169 mm Hg (source: MPBPVP)
      WS:   3.56 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -2.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.785
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7805
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4219
   Biowin6 (MITI Non-Linear Model):   0.1538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0939
 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):  0.589 Pa (0.00442 mm Hg)
  Log Koa (Koawin est  ): 6.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-006 
       Octanol/air (Koa) model:  1.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000184 
       Mackay model           :  0.000407 
       Octanol/air (Koa) model:  0.00012 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2218 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.608 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):
      0.000295 (Junge-Pankow, Mackay avg)
      0.00012 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2275  L/kg (MCI method)
      Log Koc:  3.357       (MCI method)
      Koc    :  6737  L/kg (Kow method)
      Log Koc:  3.828       (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 = 2.663 (BCF = 460.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.9654 days (HL = 9.234 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.254 (BCF = 1795)
   Log BAF Arnot-Gobas method (upper trophic) = 3.302 (BAF = 2004)
       log Kow used: 4.54 (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:              59.74  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    56.63  percent
    Total to Air:                2.58  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0382          0.57         1000       
   Water     12.9            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  1.66            8.1e+003     0          
     Persistence Time: 974 hr