CAS Num: 000275-51-4
SMILES : C1=CC=C2C=CC=C2C=C1
CHEM   : Azulene
MOL FOR: C10 H8 
MOL WT : 128.18
------------------------------ 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) =  3.38
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  201.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0858  (Modified Grain method)
    VP (Pa, 25 deg C) :  11.4  (Modified Grain method)
    MP  (exp database):  99 deg C
    Subcooled liquid VP: 0.45 mm Hg (25 deg C, Mod-Grain method)
                       : 60 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.22
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.404 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.93E-002  atm-m3/mole  (3.98E+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:  2.881E-004 atm-m3/mole  (2.920E+001 Pa-m3/mole)
      VP:   0.0858 mm Hg (source: MPBPVP)
      WS:   50.2 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  0.206  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6865
   Biowin2 (Non-Linear Model)     :   0.7665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9159  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3803
   Biowin6 (MITI Non-Linear Model):   0.2796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2479
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0183
     BioHC Half-Life (days)     :  10.4314

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  60 Pa (0.45 mm Hg)
  Log Koa (Koawin est  ): 2.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-008 
       Octanol/air (Koa) model:  2.42E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-006 
       Mackay model           :  4E-006 
       Octanol/air (Koa) model:  1.94E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.1437 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.795000 E-17 cm3/molecule-sec
      Half-Life =     0.638 Days (at 7E11 mol/cm3)
      Half-Life =     15.323 Hrs
   Fraction sorbed to airborne particulates (phi):
      2.9E-006 (Junge-Pankow, Mackay avg)
      1.94E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1544  L/kg (MCI method)
      Log Koc:  3.189       (MCI method)
      Koc    :  598.2  L/kg (Kow method)
      Log Koc:  2.777       (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 = 1.778 (BCF = 60.03 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.5562 days (HL = 3.599 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.182 (BCF = 151.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.182 (BAF = 152.1)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0393 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.172  hours
    Half-Life from Model Lake :      107.7  hours   (4.488 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     4.01  percent
    Total to Air:               89.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.785           0.944        1000       
   Water     47.5            360          1000       
   Soil      49.2            720          1000       
   Sediment  2.46            3.24e+003    0          
     Persistence Time: 130 hr