CAS Number: 18936-17-9
SMILES : CCC(C)C(#N)
CHEM   : 2-Methylbutyronitrile
MOL FOR: C5 H9 N1 
MOL WT : 83.13
------------------------------ 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) =  1.25
    Log Kow (Exper. database match) =  1.05
       Exper. Ref:  TANII,H & HASHIMOTO,K (1984)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  129.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.5  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.67E+003  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  125 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8889
       log Kow used: 1.05 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18504 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.15E-005  atm-m3/mole  (7.24E+000 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:  1.538E-004 atm-m3/mole  (1.559E+001 Pa-m3/mole)
      VP:   12.5 mm Hg (source: MPBPVP)
      WS:   8.89E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (exp database)
  Log Kaw used:  -2.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.584
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0150
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9331  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5360
   Biowin6 (MITI Non-Linear Model):   0.6744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5371
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.55E+003 Pa (11.6 mm Hg)
  Log Koa (Koawin est  ): 3.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-009 
       Octanol/air (Koa) model:  9.42E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-008 
       Mackay model           :  1.55E-007 
       Octanol/air (Koa) model:  7.54E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9368 E-12 cm3/molecule-sec
      Half-Life =     5.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.13E-007 (Junge-Pankow, Mackay avg)
      7.54E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  24.89  L/kg (MCI method)
      Log Koc:  1.396       (MCI method)
      Koc    :  79.08  L/kg (Kow method)
      Log Koc:  1.898       (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 = 0.360 (BCF = 2.29 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9502 days (HL = 0.1122 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.268 (BCF = 1.855)
   Log BAF Arnot-Gobas method (upper trophic) = 0.268 (BAF = 1.855)
       log Kow used: 1.05 (expkow database)
 
 Volatilization from Water:
    Henry LC:  7.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.396  hours
    Half-Life from Model Lake :        168  hours   (7.002 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                3.62  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.63            133          1000       
   Water     32.7            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0939          3.24e+003    0          
     Persistence Time: 353 hr