CAS Number: 5585-39-7
SMILES : C(#N)C=C(CCC=C(C)C)C
CHEM   : 2,6-Octadienenitrile, 3,7-dimethyl-, (E)-
MOL FOR: C10 H15 N1 
MOL WT : 149.24
------------------------------ 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) =  3.47
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  244.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0362  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  4.82  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.57
       log Kow used: 3.47 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  540.99 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 :   1.45E-003  atm-m3/mole  (1.47E+002 Pa-m3/mole)
   Group Method:   3.08E-004  atm-m3/mole  (3.12E+001 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:  1.560E-004 atm-m3/mole  (1.581E+001 Pa-m3/mole)
      VP:   0.0362 mm Hg (source: MPBPVP)
      WS:   45.6 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -1.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.697
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9835
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7870  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4523
   Biowin6 (MITI Non-Linear Model):   0.3602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5023
 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):  4.67 Pa (0.035 mm Hg)
  Log Koa (Koawin est  ): 4.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-007 
       Octanol/air (Koa) model:  1.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-005 
       Mackay model           :  5.14E-005 
       Octanol/air (Koa) model:  9.77E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5096 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.369686 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     38.050 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      3.73E-005 (Junge-Pankow, Mackay avg)
      9.77E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  420.8  L/kg (MCI method)
      Log Koc:  2.624       (MCI method)
      Koc    :  1724  L/kg (Kow method)
      Log Koc:  3.237       (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 = 1.954 (BCF = 89.88 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2810 days (HL = 1.91 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.349 (BCF = 223.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.349 (BAF = 223.3)
       log Kow used: 3.47 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.569  hours
    Half-Life from Model Lake :      141.4  hours   (5.89 days)
 
 Removal In Wastewater Treatment:
    Total removal:              22.72  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.48  percent
    Total to Air:               11.08  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0914          0.505        1000       
   Water     20.7            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.354           3.24e+003    0          
     Persistence Time: 380 hr