CAS Number: 50306-14-4
SMILES : CCC=CCC(C=C)O
CHEM   : (5E)-octa-1,5-dien-3-ol
MOL FOR: C8 H14 O1 
MOL WT : 126.20
------------------------------ 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) =  2.38
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  186.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.163  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  21.8  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2853
       log Kow used: 2.38 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2851 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.03E-005  atm-m3/mole  (2.06E+000 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:  9.487E-006 atm-m3/mole  (9.613E-001 Pa-m3/mole)
      VP:   0.163 mm Hg (source: MPBPVP)
      WS:   2.85E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -3.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.461
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9546
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3786  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0642  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5774
   Biowin6 (MITI Non-Linear Model):   0.6916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0901
 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):  19.5 Pa (0.146 mm Hg)
  Log Koa (Koawin est  ): 5.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-007 
       Octanol/air (Koa) model:  7.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-006 
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  5.68E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4418 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 101.0418 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.374 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.270 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.200000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      8.95E-006 (Junge-Pankow, Mackay avg)
      5.68E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  33.7  L/kg (MCI method)
      Log Koc:  1.528       (MCI method)
      Koc    :  67.62  L/kg (Kow method)
      Log Koc:  1.830       (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 = 1.238 (BCF = 17.28 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5600 days (HL = 0.2754 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.312 (BCF = 20.51)
   Log BAF Arnot-Gobas method (upper trophic) = 1.312 (BAF = 20.51)
       log Kow used: 2.38 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.55  hours   (1.398 days)
    Half-Life from Model Lake :      460.2  hours   (19.17 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.88  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:                1.10  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.239           1.14         1000       
   Water     33              208          1000       
   Soil      66.7            416          1000       
   Sediment  0.0972          1.87e+003    0          
     Persistence Time: 249 hr