CAS Num: 018829-55-5
SMILES : O=CC=CCCCC
CHEM   : 2-Heptenal, (E)-
MOL FOR: C7 H12 O1 
MOL WT : 112.17
------------------------------ 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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  161.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  252  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  166 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1810
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5544.5 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 :   1.31E-004  atm-m3/mole  (1.33E+001 Pa-m3/mole)
   Group Method:   6.43E-005  atm-m3/mole  (6.52E+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:  1.541E-004 atm-m3/mole  (1.562E+001 Pa-m3/mole)
      VP:   1.89 mm Hg (source: MPBPVP)
      WS:   1.81E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -2.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0872
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2719  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9509
   Biowin6 (MITI Non-Linear Model):   0.9676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4923
 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):  229 Pa (1.72 mm Hg)
  Log Koa (Koawin est  ): 4.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-008 
       Octanol/air (Koa) model:  5.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-007 
       Mackay model           :  1.05E-006 
       Octanol/air (Koa) model:  4.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9320 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  42.5160 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.214 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.019 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.091000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      7.6E-007 (Junge-Pankow, Mackay avg)
      4.31E-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    :  69.31  L/kg (Kow method)
      Log Koc:  1.841       (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 = 1.036 (BCF = 10.86 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3911 days (HL = 0.4063 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.082 (BCF = 12.08)
   Log BAF Arnot-Gobas method (upper trophic) = 1.082 (BAF = 12.08)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.72  hours
    Half-Life from Model Lake :      205.8  hours   (8.575 days)

 Removal In Wastewater Treatment:
    Total removal:               5.53  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                3.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76            6.3          1000       
   Water     38.4            208          1000       
   Soil      59.7            416          1000       
   Sediment  0.0821          1.87e+003    0          
     Persistence Time: 209 hr