CAS Number: 623-30-3
SMILES : O=CC=Cc(occ1)c1
CHEM   : 2-Propenal, 3-(2-furanyl)-
MOL FOR: C7 H6 O2 
MOL WT : 122.12
------------------------------ 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) =  1.19
    Log Kow (Exper. database match) =  1.15
       Exper. Ref:  POMONA (1987)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  192.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.252  (Modified Grain method)
    VP (Pa, 25 deg C) :  33.7  (Modified Grain method)
    MP  (exp database):  54 deg C
    BP  (exp database):  135 @ 14 mm Hg deg C
    Subcooled liquid VP: 0.467 mm Hg (25 deg C, Mod-Grain method)
                       : 62.3 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.027e+004
       log Kow used: 1.15 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34067 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:   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:  3.943E-006 atm-m3/mole  (3.995E-001 Pa-m3/mole)
      VP:   0.252 mm Hg (source: MPBPVP)
      WS:   1.03E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (exp database)
  Log Kaw used:  -4.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.334
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9740
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9516  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8682  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7972
   Biowin6 (MITI Non-Linear Model):   0.8967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5253
 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):  62.3 Pa (0.467 mm Hg)
  Log Koa (Koawin est  ): 5.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-008 
       Octanol/air (Koa) model:  5.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-006 
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  4.24E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1303 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.7143 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.673 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      2.8E-006 (Junge-Pankow, Mackay avg)
      4.24E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  20.2  L/kg (MCI method)
      Log Koc:  1.305       (MCI method)
      Koc    :  21.47  L/kg (Kow method)
      Log Koc:  1.332       (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 = 0.426 (BCF = 2.665 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6106 days (HL = 0.2452 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.351 (BCF = 2.246)
   Log BAF Arnot-Gobas method (upper trophic) = 0.351 (BAF = 2.246)
       log Kow used: 1.15 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      405.5  hours   (16.9 days)
    Half-Life from Model Lake :       4516  hours   (188.2 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.417           3.39         1000       
   Water     35.9            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.0962          3.24e+003    0          
     Persistence Time: 391 hr