CAS Number: 68952-44-3
SMILES : COc(cc1)ccc1C
CHEM   : Oils, ylang-ylang, terpene-free
MOL FOR: C8 H10 O1 
MOL WT : 122.17
------------------------------ 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) =  2.62
    Log Kow (Exper. database match) =  2.66
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  170.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  160  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -32 deg C
    BP  (exp database):  175.5 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  527.1
       log Kow used: 2.66 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.93 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.52E-004  atm-m3/mole  (3.56E+001 Pa-m3/mole)
   Group Method:   4.66E-003  atm-m3/mole  (4.72E+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:  3.660E-004 atm-m3/mole  (3.708E+001 Pa-m3/mole)
      VP:   1.2 mm Hg (source: MPBPVP)
      WS:   527 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (exp database)
  Log Kaw used:  -1.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.502
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8760
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7962  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6187
   Biowin6 (MITI Non-Linear Model):   0.7556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1810
 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):  145 Pa (1.09 mm Hg)
  Log Koa (Koawin est  ): 4.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-008 
       Octanol/air (Koa) model:  7.8E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-007 
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  6.24E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3265 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.2E-006 (Junge-Pankow, Mackay avg)
      6.24E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  149.9  L/kg (MCI method)
      Log Koc:  2.176       (MCI method)
      Koc    :  283.4  L/kg (Kow method)
      Log Koc:  2.452       (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 = 1.422 (BCF = 26.43 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1284 days (HL = 0.744 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.623 (BCF = 42.02)
   Log BAF Arnot-Gobas method (upper trophic) = 1.623 (BAF = 42.02)
       log Kow used: 2.66 (expkow database)
 
 Volatilization from Water:
    Henry LC:  0.00466 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.267  hours
    Half-Life from Model Lake :      106.5  hours   (4.437 days)
 
 Removal In Wastewater Treatment:
    Total removal:              65.46  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:               63.31  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.97            9.39         1000       
   Water     48.9            360          1000       
   Soil      43.7            720          1000       
   Sediment  0.378           3.24e+003    0          
     Persistence Time: 130 hr