CAS Number: 94-48-4
SMILES : O=C(OCC=C(CCC=C(C)C)C)c(cccc1)c1
CHEM   : 2,6-Octadien-1-ol, 3,7-dimethyl-, benzoate, (E)-
MOL FOR: C17 H22 O2 
MOL WT : 258.36
------------------------------ 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) =  5.93
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  341.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000126  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0167  (Modified Grain method)
    BP  (exp database):  198-200 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.000215 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0287 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1831
       log Kow used: 5.93 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2867 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.79E-004  atm-m3/mole  (4.86E+001 Pa-m3/mole)
   Group Method:   5.60E-005  atm-m3/mole  (5.68E+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:  2.339E-004 atm-m3/mole  (2.370E+001 Pa-m3/mole)
      VP:   0.000126 mm Hg (source: MPBPVP)
      WS:   0.183 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -1.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.638
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9268
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7904  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4902
   Biowin6 (MITI Non-Linear Model):   0.3817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4412
 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):  0.0287 Pa (0.000215 mm Hg)
  Log Koa (Koawin est  ): 7.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00377 
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.000853 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.6304 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00603 (Junge-Pankow, Mackay avg)
      0.000853 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.103E+004  L/kg (MCI method)
      Log Koc:  4.043       (MCI method)
      Koc    :  1.379E+004  L/kg (Kow method)
      Log Koc:  4.140       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.083E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.060  days   
  Kb Half-Life at pH 7:       2.028  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 3.580 (BCF = 3801 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1691 days (HL = 1.476 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.717 (BCF = 521.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.757 (BAF = 571)
       log Kow used: 5.93 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      18.45  hours
    Half-Life from Model Lake :        336  hours   (14 days)
 
 Removal In Wastewater Treatment:
    Total removal:              91.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0299          0.262        1000       
   Water     20.5            360          1000       
   Soil      73              720          1000       
   Sediment  6.45            3.24e+003    0          
     Persistence Time: 473 hr