CAS Number: 73049-85-1
SMILES : CC12C3(O)CCC(C)C1CC(C3(C)C)CC2
CHEM   : Terpenes and Terpenoids, patchouli-oil
MOL FOR: C15 H26 O1 
MOL WT : 222.37
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  3.98
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  280.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000246  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0328  (Modified Grain method)
    MP  (exp database):  56 deg C
    Subcooled liquid VP: 0.000476 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0635 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  42.87
       log Kow used: 3.98 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7229 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.22E-005  atm-m3/mole  (1.24E+000 Pa-m3/mole)
   Group Method:   1.77E-006  atm-m3/mole  (1.80E-001 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:  1.679E-006 atm-m3/mole  (1.701E-001 Pa-m3/mole)
      VP:   0.000246 mm Hg (source: MPBPVP)
      WS:   42.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.282
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0899
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0714  (months      )
   Biowin4 (Primary Survey Model) :   3.0666  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3910
   Biowin6 (MITI Non-Linear Model):   0.1388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9666
 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):  0.0635 Pa (0.000476 mm Hg)
  Log Koa (Koawin est  ): 7.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-005 
       Octanol/air (Koa) model:  4.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  0.000376 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9820 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00274 (Junge-Pankow, Mackay avg)
      0.000376 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1265  L/kg (MCI method)
      Log Koc:  3.102       (MCI method)
      Koc    :  518.9  L/kg (Kow method)
      Log Koc:  2.715       (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 v3.01):
   Log BCF from regression-based method = 2.295 (BCF = 197.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3689 days (HL = 2.338 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.696 (BCF = 497.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.698 (BAF = 498.5)
       log Kow used: 3.98 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      494.8  hours   (20.62 days)
    Half-Life from Model Lake :       5523  hours   (230.1 days)
 
 Removal In Wastewater Treatment:
    Total removal:              29.22  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.83  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.307           12.2         1000       
   Water     14.3            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  1.2             1.3e+004     0          
     Persistence Time: 1.61e+003 hr