CAS Number: 68917-61-3
SMILES : CC(C)=CCCC(C)(C=C)OC(=O)(C)
CHEM   : Terpenes and Terpenoids, petitgrain-oil
MOL FOR: C12 H20 O2 
MOL WT : 196.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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 v1.68 estimate) =  4.39
    Log Kow (Exper. database match) =  3.93
       Exper. Ref:  GRIFFIN,S ET AL. (1999)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  228.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  17.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  220 deg C
    VP  (exp database):  1.11E-01 mm Hg (1.48E+001 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  20.12
       log Kow used: 3.93 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.617 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 :   1.74E-003  atm-m3/mole  (1.76E+002 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:  1.682E-003 atm-m3/mole  (1.704E+002 Pa-m3/mole)
      VP:   0.131 mm Hg (source: MPBPVP)
      WS:   20.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (exp database)
  Log Kaw used:  -1.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.078
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6648
   Biowin6 (MITI Non-Linear Model):   0.6802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1133
 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):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 5.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  2.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  2.35E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.2433 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.104 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi):
      1.18E-005 (Junge-Pankow, Mackay avg)
      2.35E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  432.4  L/kg (MCI method)
      Log Koc:  2.636       (MCI method)
      Koc    :  1080  L/kg (Kow method)
      Log Koc:  3.033       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
  Kb Half-Life at pH 8:     174.013  days   
  Kb Half-Life at pH 7:       4.764  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 2.260 (BCF = 182 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4673 days (HL = 0.3409 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.096 (BCF = 124.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.096 (BAF = 124.7)
       log Kow used: 3.93 (expkow database)
 
 Volatilization from Water:
    Henry LC:  0.00174 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.901  hours
    Half-Life from Model Lake :      138.2  hours   (5.759 days)
 
 Removal In Wastewater Treatment:
    Total removal:              54.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    22.37  percent
    Total to Air:               31.48  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            0.494        1000       
   Water     21.6            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.518           8.1e+003     0          
     Persistence Time: 398 hr