CAS Num: 004360-47-8
SMILES : C(#N)C=Cc(cccc1)c1
CHEM   : 2-Propenenitrile, 3-phenyl-
MOL FOR: C9 H7 N1 
MOL WT : 129.16
------------------------------ 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) =  1.84
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  253.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0129  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.73  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  22 deg C
    BP  (exp database):  263.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1067
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1652.8 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 :   6.16E-006  atm-m3/mole  (6.24E-001 Pa-m3/mole)
   Group Method:   2.39E-006  atm-m3/mole  (2.42E-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:  2.055E-006 atm-m3/mole  (2.082E-001 Pa-m3/mole)
      VP:   0.0129 mm Hg (source: MPBPVP)
      WS:   1.07E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -3.599  (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)         :   1.1211
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8534  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4530
   Biowin6 (MITI Non-Linear Model):   0.4228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4301
 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):  1.73 Pa (0.013 mm Hg)
  Log Koa (Koawin est  ): 5.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  8.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-005 
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  7.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8572 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  12.0732 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   11.822 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   10.631 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.052500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    21.829 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    10.914 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.0001 (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    :  318.5  L/kg (MCI method)
      Log Koc:  2.503       (MCI method)
      Koc    :  252  L/kg (Kow method)
      Log Koc:  2.401       (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 = 0.960 (BCF = 9.124 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6130 days (HL = 0.2438 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.957 (BCF = 9.047)
   Log BAF Arnot-Gobas method (upper trophic) = 0.957 (BAF = 9.047)
       log Kow used: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  2.39E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      279.6  hours   (11.65 days)
    Half-Life from Model Lake :       3145  hours   (131 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.71            22.6         1000       
   Water     25.2            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.344           3.24e+003    0          
     Persistence Time: 469 hr