CAS Number: 7085-85-0
SMILES : O=C(OCC)C(C(#N))=C
CHEM   : 2-Propenoic acid, 2-cyano-, ethyl ester
MOL FOR: C6 H7 N1 O2 
MOL WT : 125.13
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  1.42
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  204.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.293  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  39.1  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3213
       log Kow used: 1.42 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0639e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Nitriles
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.74E-007  atm-m3/mole  (2.77E-002 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:  1.501E-005 atm-m3/mole  (1.521E+000 Pa-m3/mole)
      VP:   0.293 mm Hg (source: MPBPVP)
      WS:   3.21E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -4.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.371
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1692
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9805  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8310  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8175
   Biowin6 (MITI Non-Linear Model):   0.8908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8073
 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):  35.9 Pa (0.269 mm Hg)
  Log Koa (Koawin est  ): 6.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-008 
       Octanol/air (Koa) model:  5.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.02E-006 
       Mackay model           :  6.69E-006 
       Octanol/air (Koa) model:  4.61E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5401 E-12 cm3/molecule-sec
      Half-Life =     2.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.271 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):
      4.86E-006 (Junge-Pankow, Mackay avg)
      4.61E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6.829  L/kg (MCI method)
      Log Koc:  0.834       (MCI method)
      Koc    :  108.9  L/kg (Kow method)
      Log Koc:  2.037       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.214E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.834  years  
  Kb Half-Life at pH 7:      68.343  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.602 (BCF = 4.001 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.5616 days (HL = 0.02744 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.341 (BCF = 2.194)
   Log BAF Arnot-Gobas method (upper trophic) = 0.341 (BAF = 2.194)
       log Kow used: 1.42 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2391  hours   (99.64 days)
    Half-Life from Model Lake : 2.618E+004  hours   (1091 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       2.45            55.5         1000       
   Water     37.5            360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0795          3.24e+003    0          
     Persistence Time: 449 hr