CAS Num: 001191-04-4
SMILES : O=C(O)C=CCCC
CHEM   : 2-Hexenoic acid
MOL FOR: C6 H10 O2 
MOL WT : 114.15
------------------------------ 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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  213.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.115  (Modified Grain method)
    VP (Pa, 25 deg C) :  15.3  (Modified Grain method)
    MP  (exp database):  36.5 deg C
    BP  (exp database):  216.5 deg C
    Subcooled liquid VP: 0.145 mm Hg (25 deg C, Mod-Grain method)
                       : 19.4 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7069
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4434 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.98E-007  atm-m3/mole  (8.08E-002 Pa-m3/mole)
   Group Method:   2.74E-007  atm-m3/mole  (2.78E-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:  2.443E-006 atm-m3/mole  (2.476E-001 Pa-m3/mole)
      VP:   0.115 mm Hg (source: MPBPVP)
      WS:   7.07E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -4.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8743
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6099  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3377  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6653
   Biowin6 (MITI Non-Linear Model):   0.7859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5305
 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):  19.3 Pa (0.145 mm Hg)
  Log Koa (Koawin est  ): 6.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-007 
       Octanol/air (Koa) model:  5.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-006 
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  4.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7249 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  25.3849 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.648 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.056 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      9.01E-006 (Junge-Pankow, Mackay avg)
      4.16E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  8.715  L/kg (MCI method)
      Log Koc:  0.940       (MCI method)
      Koc    :  14.91  L/kg (Kow method)
      Log Koc:  1.173       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3598 days (HL = 0.4367 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.880 (BCF = 7.582)
   Log BAF Arnot-Gobas method (upper trophic) = 0.880 (BAF = 7.582)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2284  hours   (95.17 days)
    Half-Life from Model Lake : 2.501E+004  hours   (1042 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.38            9.16         1000       
   Water     36.7            208          1000       
   Soil      61.9            416          1000       
   Sediment  0.0755          1.87e+003    0          
     Persistence Time: 263 hr