CAS Num: 040188-41-8
SMILES : C(#N)CC(CCCC(C)C)C
CHEM   : Octanenitrile, 3,7-dimethyl-
MOL FOR: C10 H19 N1 
MOL WT : 153.27
------------------------------ 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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  221.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.123  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  16.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.28
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.95E-004  atm-m3/mole  (2.99E+001 Pa-m3/mole)
   Group Method:   6.14E-004  atm-m3/mole  (6.23E+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:  7.930E-004 atm-m3/mole  (8.035E+001 Pa-m3/mole)
      VP:   0.123 mm Hg (source: MPBPVP)
      WS:   31.3 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -1.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9816
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7781  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4254
   Biowin6 (MITI Non-Linear Model):   0.4779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3696
 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):  15.3 Pa (0.115 mm Hg)
  Log Koa (Koawin est  ): 5.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-007 
       Octanol/air (Koa) model:  8.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-006 
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  7.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6318 E-12 cm3/molecule-sec
      Half-Life =     1.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.14E-005 (Junge-Pankow, Mackay avg)
      7.11E-006 (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    :  2141  L/kg (Kow method)
      Log Koc:  3.331       (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 = 2.066 (BCF = 116.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2087 days (HL = 0.6185 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.220 (BCF = 165.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.220 (BAF = 165.9)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000614 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.444  hours
    Half-Life from Model Lake :      130.5  hours   (5.436 days)

 Removal In Wastewater Treatment:
    Total removal:              32.89  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    14.92  percent
    Total to Air:               17.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.76            33.6         1000       
   Water     20.1            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.342           3.24e+003    0          
     Persistence Time: 362 hr