CAS Number: 57194-69-1
SMILES : c1ccc(cc1)C=CC=O
CHEM   : (Z)-3-phenylprop-2-enal
MOL FOR: C9 H8 O1 
MOL WT : 132.16
------------------------------ 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) =  1.82
    Log Kow (Exper. database match) =  1.90
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  226.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0337  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  4.49  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -7.5 deg C
    BP  (exp database):  246 deg C
    VP  (exp database):  2.89E-02 mm Hg (3.85E+000 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2150
       log Kow used: 1.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1420 mg/L (25 deg C)
        Exper. Ref:  VALVANI,SC ET AL. (1981)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3373.9 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Aldehydes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.60E-006  atm-m3/mole  (1.62E-001 Pa-m3/mole)
   Group Method:   3.38E-007  atm-m3/mole  (3.42E-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:  2.726E-006 atm-m3/mole  (2.762E-001 Pa-m3/mole)
      VP:   0.0337 mm Hg (source: MPBPVP)
      WS:   2.15E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (exp database)
  Log Kaw used:  -4.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.084
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0973
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9514  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8586  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7838
   Biowin6 (MITI Non-Linear Model):   0.8920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5526
 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):  3.85 Pa (0.0289 mm Hg)
  Log Koa (Koawin est  ): 6.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-007 
       Octanol/air (Koa) model:  2.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.81E-005 
       Mackay model           :  6.23E-005 
       Octanol/air (Koa) model:  2.38E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8872 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  40.4712 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.388 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.171 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.168000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      4.52E-005 (Junge-Pankow, Mackay avg)
      2.38E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  36.82  L/kg (MCI method)
      Log Koc:  1.566       (MCI method)
      Koc    :  55.82  L/kg (Kow method)
      Log Koc:  1.747       (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 = 0.921 (BCF = 8.33 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5469 days (HL = 0.2839 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.915 (BCF = 8.229)
   Log BAF Arnot-Gobas method (upper trophic) = 0.915 (BAF = 8.229)
       log Kow used: 1.90 (expkow database)
 
 Volatilization from Water:
    Henry LC:  3.38E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1993  hours   (83.02 days)
    Half-Life from Model Lake : 2.183E+004  hours   (909.7 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.527           5.13         1000       
   Water     31.8            360          1000       
   Soil      67.6            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 426 hr