CAS Number: 81677-78-3
SMILES : CCCC=Cc1ccco1
CHEM   : 
MOL FOR: C9 H12 O1 
MOL WT : 136.20
------------------------------ 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) =  3.66
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  181.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.877  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  117  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  65.09
       log Kow used: 3.66 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.7 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.62E-003  atm-m3/mole  (7.72E+002 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:  2.415E-003 atm-m3/mole  (2.447E+002 Pa-m3/mole)
      VP:   0.877 mm Hg (source: MPBPVP)
      WS:   65.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -0.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.167
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7911
   Biowin2 (Non-Linear Model)     :   0.9487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9203  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4432
   Biowin6 (MITI Non-Linear Model):   0.4725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0574
 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):  106 Pa (0.798 mm Hg)
  Log Koa (Koawin est  ): 4.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-008 
       Octanol/air (Koa) model:  3.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-006 
       Mackay model           :  2.26E-006 
       Octanol/air (Koa) model:  2.88E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9412 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 104.5412 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.324 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.228 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1.64E-006 (Junge-Pankow, Mackay avg)
      2.88E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1482  L/kg (MCI method)
      Log Koc:  3.171       (MCI method)
      Koc    :  1500  L/kg (Kow method)
      Log Koc:  3.176       (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 = 2.081 (BCF = 120.6 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2057 days (HL = 1.606 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.449 (BCF = 281.1)
   Log BAF Arnot-Gobas method (upper trophic) = 2.449 (BAF = 281.3)
       log Kow used: 3.66 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00762 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.281  hours
    Half-Life from Model Lake :      111.8  hours   (4.659 days)
 
 Removal In Wastewater Treatment:
    Total removal:              77.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    11.44  percent
    Total to Air:               65.81  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.581           1.6          1000       
   Water     25.1            360          1000       
   Soil      73              720          1000       
   Sediment  1.26            3.24e+003    0          
     Persistence Time: 249 hr