CAS Number: 59121-25-4
SMILES : S(C)CCCCC(#N)
CHEM   : PENTANENITRILE, 5-(METHYLTHIO)-
MOL FOR: C6 H11 N1 S1 
MOL WT : 129.22
------------------------------ 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) =  1.41
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  222.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.115  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  15.3  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3117
       log Kow used: 1.41 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3965.5 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.63E-007  atm-m3/mole  (7.73E-002 Pa-m3/mole)
   Group Method:   3.54E-007  atm-m3/mole  (3.58E-002 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:  6.273E-006 atm-m3/mole  (6.356E-001 Pa-m3/mole)
      VP:   0.115 mm Hg (source: MPBPVP)
      WS:   3.12E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -4.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.916
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9930
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8312  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5974
   Biowin6 (MITI Non-Linear Model):   0.6828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8605
 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):  14.3 Pa (0.107 mm Hg)
  Log Koa (Koawin est  ): 5.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-007 
       Octanol/air (Koa) model:  2.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-006 
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  1.62E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4908 E-12 cm3/molecule-sec
      Half-Life =     0.793 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1.22E-005 (Junge-Pankow, Mackay avg)
      1.62E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  93.88  L/kg (MCI method)
      Log Koc:  1.973       (MCI method)
      Koc    :  125.1  L/kg (Kow method)
      Log Koc:  2.097       (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 = 0.600 (BCF = 3.983 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9377 days (HL = 0.1154 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.488 (BCF = 3.075)
   Log BAF Arnot-Gobas method (upper trophic) = 0.488 (BAF = 3.075)
       log Kow used: 1.41 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.54E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1881  hours   (78.38 days)
    Half-Life from Model Lake : 2.062E+004  hours   (859.1 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.29            19           1000       
   Water     26.5            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.149           3.24e+003    0          
     Persistence Time: 483 hr