CAS Num: 115422-59-8
SMILES : COc1cc(ccc1OCCCC)C=CC
CHEM   : Benzene, 1-butoxy-2-methoxy-4-(1-propenyl)-
MOL FOR: C14 H20 O2 
MOL WT : 220.31
------------------------------ 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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  302.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000753  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.1  (Modified Grain method)
    Subcooled liquid VP: 0.00174 mm Hg (25 deg C, Mod-Grain method)
                       : 0.232 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.695
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.55E-005  atm-m3/mole  (3.59E+000 Pa-m3/mole)
   Group Method:   4.88E-003  atm-m3/mole  (4.95E+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:  3.833E-005 atm-m3/mole  (3.884E+000 Pa-m3/mole)
      VP:   0.000753 mm Hg (source: MPBPVP)
      WS:   5.7 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -2.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0149
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8944  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9532  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6337
   Biowin6 (MITI Non-Linear Model):   0.6399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2803
 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):  0.232 Pa (0.00174 mm Hg)
  Log Koa (Koawin est  ): 7.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  4.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000467 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.000364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1984 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  94.7984 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.472 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.354 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]
   Fraction sorbed to airborne particulates (phi):
      0.00075 (Junge-Pankow, Mackay avg)
      0.000364 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2062  L/kg (MCI method)
      Log Koc:  3.314       (MCI method)
      Koc    :  3071  L/kg (Kow method)
      Log Koc:  3.487       (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 = 2.587 (BCF = 386.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.5305 days (HL = 3.393 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.967 (BCF = 927.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.974 (BAF = 941.7)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.00488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.693  hours
    Half-Life from Model Lake :      142.9  hours   (5.955 days)

 Removal In Wastewater Treatment:
    Total removal:              78.38  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    40.34  percent
    Total to Air:               37.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.445           1.7          1000       
   Water     20.2            360          1000       
   Soil      78              720          1000       
   Sediment  1.36            3.24e+003    0          
     Persistence Time: 312 hr