CAS Number: 459-80-3
SMILES : O=C(O)C=C(CCC=C(C)C)C
CHEM   : 2,6-Octadienoic acid, 3,7-dimethyl-
MOL FOR: C10 H16 O2 
MOL WT : 168.24
------------------------------ 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) =  3.70
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  279.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0154  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.06  (Modified Grain method)
    BP  (exp database):  250 deg C
    Subcooled liquid VP: 0.0266 mm Hg (25 deg C, Mod-Grain method)
                       : 3.55 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  108.2
       log Kow used: 3.70 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.66 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 :   3.04E-006  atm-m3/mole  (3.08E-001 Pa-m3/mole)
   Group Method:   2.62E-007  atm-m3/mole  (2.66E-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:  3.151E-005 atm-m3/mole  (3.192E+000 Pa-m3/mole)
      VP:   0.0154 mm Hg (source: MPBPVP)
      WS:   108 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -3.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.606
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7401
   Biowin2 (Non-Linear Model)     :   0.7795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5052
   Biowin6 (MITI Non-Linear Model):   0.4447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6891
 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):  3.55 Pa (0.0266 mm Hg)
  Log Koa (Koawin est  ): 7.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-007 
       Octanol/air (Koa) model:  9.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.06E-005 
       Mackay model           :  6.77E-005 
       Octanol/air (Koa) model:  0.000792 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5406 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      4.91E-005 (Junge-Pankow, Mackay avg)
      0.000792 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  71.18  L/kg (MCI method)
      Log Koc:  1.852       (MCI method)
      Koc    :  159.3  L/kg (Kow method)
      Log Koc:  2.202       (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) = 0.5298 days (HL = 3.386 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.584 (BCF = 383.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.585 (BAF = 384.9)
       log Kow used: 3.70 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2900  hours   (120.8 days)
    Half-Life from Model Lake : 3.174E+004  hours   (1323 days)
 
 Removal In Wastewater Treatment:
    Total removal:              18.45  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.049           0.434        1000       
   Water     29.5            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 430 hr