CAS Num: 008024-12-2
SMILES : C(=C(C)CCC=C(C)C)C=O
CHEM   : Oils, verbena
MOL FOR: C10 H16 O1 
MOL WT : 152.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  217.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0913  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  12.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-10 deg C
    BP  (exp database):  227 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  84.71
       log Kow used: 3.45 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1340 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & HE,Y (2003)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1101 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.76E-004  atm-m3/mole  (3.81E+001 Pa-m3/mole)
   Group Method:   4.35E-005  atm-m3/mole  (4.41E+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:  2.159E-004 atm-m3/mole  (2.188E+001 Pa-m3/mole)
      VP:   0.0913 mm Hg (source: MPBPVP)
      WS:   84.7 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -1.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9597
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8851  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8247  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7831
   Biowin6 (MITI Non-Linear Model):   0.8640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6249
 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):  11.4 Pa (0.0858 mm Hg)
  Log Koa (Koawin est  ): 5.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-007 
       Octanol/air (Koa) model:  4.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.47E-006 
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  3.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.0296 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.182999 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.350 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1.52E-005 (Junge-Pankow, Mackay avg)
      3.6E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  48.65  L/kg (MCI method)
      Log Koc:  1.687       (MCI method)
      Koc    :  401.9  L/kg (Kow method)
      Log Koc:  2.604       (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 = 1.940 (BCF = 87.14 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3593 days (HL = 2.287 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.354 (BCF = 225.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.354 (BAF = 226)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.87  hours
    Half-Life from Model Lake :      298.4  hours   (12.43 days)

 Removal In Wastewater Treatment:
    Total removal:              13.86  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.64  percent
    Total to Air:                2.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0747          0.468        1000       
   Water     30.6            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 374 hr