CAS Number: 25014-41-9
SMILES : C=CC(#N)
CHEM   : 
MOL FOR: C3 H3 N1 
MOL WT : 53.06
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  0.21
    Log Kow (Exper. database match) =  0.25
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  94.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  97.5  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.3E+004  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -83.5 deg C
    BP  (exp database):  77.3 deg C
    VP  (exp database):  1.09E+02 mm Hg (1.45E+004 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  4.529e+004
       log Kow used: 0.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.45e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86474 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Nitriles
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.38E-004  atm-m3/mole  (1.39E+001 Pa-m3/mole)
   Group Method:   1.38E-004  atm-m3/mole  (1.39E+001 Pa-m3/mole)
   Exper Database: 1.38E-04  atm-m3/mole  (1.40E+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:  1.503E-004 atm-m3/mole  (1.523E+001 Pa-m3/mole)
      VP:   97.5 mm Hg (source: MPBPVP)
      WS:   4.53E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (exp database)
  Log Kaw used:  -2.249  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.499
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0293
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9995  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6445
   Biowin6 (MITI Non-Linear Model):   0.7881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6155
 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):  1.45E+004 Pa (109 mm Hg)
  Log Koa (Koawin est  ): 2.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-010 
       Octanol/air (Koa) model:  7.74E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-009 
       Mackay model           :  1.65E-008 
       Octanol/air (Koa) model:  6.2E-009 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2080 E-12 cm3/molecule-sec
      Half-Life =     2.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi):
      1.2E-008 (Junge-Pankow, Mackay avg)
      6.2E-009 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  8.511  L/kg (MCI method)
      Log Koc:  0.930       (MCI method)
      Koc    :  28.55  L/kg (Kow method)
      Log Koc:  1.456       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1455 days (HL = 0.07152 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.014 (BCF = 1.033)
   Log BAF Arnot-Gobas method (upper trophic) = 0.014 (BAF = 1.033)
       log Kow used: 0.25 (expkow database)
 
 Volatilization from Water:
    Henry LC:  0.000138 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.834  hours
    Half-Life from Model Lake :      102.9  hours   (4.288 days)
 
 Removal In Wastewater Treatment:
    Total removal:               8.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                6.46  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.4            61.4         1000       
   Water     40.9            360          1000       
   Soil      48.6            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 258 hr