CAS Number: 8016-37-3
SMILES : C3C=CC2(C)C(C3=C)Cc1c(C2)occ1C
CHEM   : Oils, myrrh
MOL FOR: C15 H18 O1 
MOL WT : 214.31
------------------------------ 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) =  5.54
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  283.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.225  (Modified Grain method)
    Subcooled liquid VP: 0.00471 mm Hg (25 deg C, Mod-Grain method)
                       : 0.628 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6789
       log Kow used: 5.54 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4761 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.05E-002  atm-m3/mole  (1.06E+003 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:  7.020E-004 atm-m3/mole  (7.113E+001 Pa-m3/mole)
      VP:   0.00169 mm Hg (source: MPBPVP)
      WS:   0.679 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -0.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.907
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6256
   Biowin2 (Non-Linear Model)     :   0.4934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2889  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1795  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1378
   Biowin6 (MITI Non-Linear Model):   0.0550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6632
 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):  0.628 Pa (0.00471 mm Hg)
  Log Koa (Koawin est  ): 5.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-006 
       Octanol/air (Koa) model:  1.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000173 
       Mackay model           :  0.000382 
       Octanol/air (Koa) model:  1.59E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.2032 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.396 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000277 (Junge-Pankow, Mackay avg)
      1.59E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3.645E+004  L/kg (MCI method)
      Log Koc:  4.562       (MCI method)
      Koc    :  6.423E+004  L/kg (Kow method)
      Log Koc:  4.808       (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 = 3.325 (BCF = 2115 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3993 days (HL = 2.508 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.974 (BCF = 941.2)
   Log BAF Arnot-Gobas method (upper trophic) = 3.019 (BAF = 1045)
       log Kow used: 5.54 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.0105 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.575  hours
    Half-Life from Model Lake :      139.9  hours   (5.831 days)
 
 Removal In Wastewater Treatment:
    Total removal:              92.49  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    77.31  percent
    Total to Air:               14.63  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0682          0.876        1000       
   Water     7.79            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  15.8            8.1e+003     0          
     Persistence Time: 1e+003 hr