CAS Number: 4313-02-4
SMILES : CCC=CC=CC=O
CHEM   : (2E,4Z)-hepta-2,4-dienal
MOL FOR: C7 H10 O1 
MOL WT : 110.16
------------------------------ 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) =  1.86
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  167.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.424  (Modified Grain method)
    VP (Pa, 25 deg C) :  56.6  (Modified Grain method)
    MP  (exp database):  84.5 deg C
    Subcooled liquid VP: 1.58 mm Hg (25 deg C, Mod-Grain method)
                       : 210 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2805
       log Kow used: 1.86 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12045 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 :   9.40E-005  atm-m3/mole  (9.52E+000 Pa-m3/mole)
   Group Method:   1.41E-005  atm-m3/mole  (1.43E+000 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:  2.191E-005 atm-m3/mole  (2.220E+000 Pa-m3/mole)
      VP:   0.424 mm Hg (source: MPBPVP)
      WS:   2.81E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -2.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.275
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0882
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2764  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1545  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8704
   Biowin6 (MITI Non-Linear Model):   0.9341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2932
 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):  211 Pa (1.58 mm Hg)
  Log Koa (Koawin est  ): 4.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-008 
       Octanol/air (Koa) model:  4.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-007 
       Mackay model           :  1.14E-006 
       Octanol/air (Koa) model:  3.7E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2593 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.937 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.842400 E-17 cm3/molecule-sec
      Half-Life =     1.360 Days (at 7E11 mol/cm3)
      Half-Life =     32.650 Hrs
   Fraction sorbed to airborne particulates (phi):
      8.27E-007 (Junge-Pankow, Mackay avg)
      3.7E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10.85  L/kg (MCI method)
      Log Koc:  1.036       (MCI method)
      Koc    :  53.04  L/kg (Kow method)
      Log Koc:  1.725       (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 = 0.894 (BCF = 7.834 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3027 days (HL = 0.4981 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.904 (BCF = 8.017)
   Log BAF Arnot-Gobas method (upper trophic) = 0.904 (BAF = 8.017)
       log Kow used: 1.86 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      44.65  hours   (1.861 days)
    Half-Life from Model Lake :      575.1  hours   (23.96 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.749           3.46         1000       
   Water     37.8            208          1000       
   Soil      61.4            416          1000       
   Sediment  0.0808          1.87e+003    0          
     Persistence Time: 236 hr