CAS Number: 18668-89-8
SMILES : CC=CC#CC#CC#CC=CC=C
CHEM   : 
MOL FOR: C13 H10 
MOL WT : 166.22
------------------------------ 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) =  5.08
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  272.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00335  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.447  (Modified Grain method)
    Subcooled liquid VP: 0.0143 mm Hg (25 deg C, Mod-Grain method)
                       : 1.9 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.8545
       log Kow used: 5.08 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3433 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.94E-002  atm-m3/mole  (1.97E+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:  8.574E-004 atm-m3/mole  (8.688E+001 Pa-m3/mole)
      VP:   0.00335 mm Hg (source: MPBPVP)
      WS:   0.855 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -0.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.181
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2614
   Biowin6 (MITI Non-Linear Model):   0.1136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2418
 Ready Biodegradability Prediction:   NO
 
 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3464
     BioHC Half-Life (days)     :   2.2203
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.91 Pa (0.0143 mm Hg)
  Log Koa (Koawin est  ): 5.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-006 
       Octanol/air (Koa) model:  3.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-005 
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  2.98E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.2560 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 325.1360 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.428 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.686 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.387750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.956500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =  1189.147 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   843.464 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      9.13E-005 (Junge-Pankow, Mackay avg)
      2.98E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  8781  L/kg (MCI method)
      Log Koc:  3.944       (MCI method)
      Koc    :  2.562E+004  L/kg (Kow method)
      Log Koc:  4.409       (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 = 3.018 (BCF = 1043 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.5349 days (HL = 3.427 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.091 (BCF = 1233)
   Log BAF Arnot-Gobas method (upper trophic) = 3.120 (BAF = 1318)
       log Kow used: 5.08 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.0194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.355  hours
    Half-Life from Model Lake :      122.9  hours   (5.12 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    59.04  percent
    Total to Air:               34.27  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.196           0.782        1000       
   Water     18.8            360          1000       
   Soil      76              720          1000       
   Sediment  4.93            3.24e+003    0          
     Persistence Time: 328 hr