CAS Number: 197098-61-6
SMILES : O=C(C)OCC(C)=CCC=C(C)C=C
CHEM   : (2E,5Z)-2,6-dimethylocta-2,5,7-trien-1-yl acetate
MOL FOR: C12 H18 O2 
MOL WT : 194.28
------------------------------ 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) =  4.34
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  247.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0309  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  4.11  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.217
       log Kow used: 4.34 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.381 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 :   1.47E-003  atm-m3/mole  (1.49E+002 Pa-m3/mole)
   Group Method:   6.74E-005  atm-m3/mole  (6.83E+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:  8.570E-004 atm-m3/mole  (8.684E+001 Pa-m3/mole)
      VP:   0.0309 mm Hg (source: MPBPVP)
      WS:   9.22 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -1.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.561
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8292
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9101  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7964  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6089
   Biowin6 (MITI Non-Linear Model):   0.6042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4536
 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):  4 Pa (0.03 mm Hg)
  Log Koa (Koawin est  ): 5.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-007 
       Octanol/air (Koa) model:  8.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-005 
       Mackay model           :  6E-005 
       Octanol/air (Koa) model:  7.15E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.6425 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    61.000000 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.053 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      4.35E-005 (Junge-Pankow, Mackay avg)
      7.15E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  526.5  L/kg (MCI method)
      Log Koc:  2.721       (MCI method)
      Koc    :  1820  L/kg (Kow method)
      Log Koc:  3.260       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.530 (BCF = 338.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1843 days (HL = 0.6542 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.392 (BCF = 246.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.393 (BAF = 247)
       log Kow used: 4.34 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.53  hours
    Half-Life from Model Lake :      264.5  hours   (11.02 days)
 
 Removal In Wastewater Treatment:
    Total removal:              48.68  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.48  percent
    Total to Air:                1.75  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0421          0.321        1000       
   Water     22.7            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.466           3.24e+003    0          
     Persistence Time: 431 hr