CAS Number: 68804-00-2
SMILES : CC2(C)C1CC(C=CC(#N))C(C)CC12
CHEM   : 
MOL FOR: C13 H19 N1 
MOL WT : 189.30
------------------------------ 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) =  4.41
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  282.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00235  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.313  (Modified Grain method)
    Subcooled liquid VP: 0.00486 mm Hg (25 deg C, Mod-Grain method)
                       : 0.648 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  4.597
       log Kow used: 4.41 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.346 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 :   5.37E-004  atm-m3/mole  (5.44E+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:  1.273E-004 atm-m3/mole  (1.290E+001 Pa-m3/mole)
      VP:   0.00235 mm Hg (source: MPBPVP)
      WS:   4.6 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -1.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.068
      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)    :   0.3911
   Biowin6 (MITI Non-Linear Model):   0.0966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0339
 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):  0.648 Pa (0.00486 mm Hg)
  Log Koa (Koawin est  ): 6.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-006 
       Octanol/air (Koa) model:  2.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000167 
       Mackay model           :  0.00037 
       Octanol/air (Koa) model:  2.3E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3664 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  19.5824 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.988 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    6.554 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028437 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):
      0.000269 (Junge-Pankow, Mackay avg)
      2.3E-005 (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    :  5709  L/kg (Kow method)
      Log Koc:  3.757       (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 = 2.578 (BCF = 378.3 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.0128 days (HL = 10.3 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.205 (BCF = 1603)
   Log BAF Arnot-Gobas method (upper trophic) = 3.248 (BAF = 1769)
       log Kow used: 4.41 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000537 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.904  hours
    Half-Life from Model Lake :        147  hours   (6.127 days)
 
 Removal In Wastewater Treatment:
    Total removal:              57.68  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    47.92  percent
    Total to Air:                9.32  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.982           13.8         1000       
   Water     10.8            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 893 hr