CAS Number: 30458-12-9
SMILES : CC(C)(C=C)C=CC(C)(C)O
CHEM   : (3E)-2,5,5-trimethylhepta-3,6-dien-2-ol
MOL FOR: C10 H18 O1 
MOL WT : 154.25
------------------------------ 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) =  3.21
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  189.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  18.4  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  423.2
       log Kow used: 3.21 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1062.2 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 :   3.58E-005  atm-m3/mole  (3.63E+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:  6.618E-005 atm-m3/mole  (6.706E+000 Pa-m3/mole)
      VP:   0.138 mm Hg (source: MPBPVP)
      WS:   423 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -2.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.045
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3062
   Biowin2 (Non-Linear Model)     :   0.0674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4211
   Biowin6 (MITI Non-Linear Model):   0.2872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5183
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 6.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  2.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  2.18E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2082 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  91.8082 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.524 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.398 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.262500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.366 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.274 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      1.06E-005 (Junge-Pankow, Mackay avg)
      2.18E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  58.52  L/kg (MCI method)
      Log Koc:  1.767       (MCI method)
      Koc    :  194.6  L/kg (Kow method)
      Log Koc:  2.289       (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 = 1.788 (BCF = 61.32 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0670 days (HL = 0.857 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.067 (BCF = 116.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.067 (BAF = 116.7)
       log Kow used: 3.21 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.58E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.58  hours
    Half-Life from Model Lake :      339.5  hours   (14.15 days)
 
 Removal In Wastewater Treatment:
    Total removal:               9.63  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.71  percent
    Total to Air:                1.79  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.26            2.96         1000       
   Water     27.4            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 715 hr