CAS Number: 2883-98-9
SMILES : CC=Cc1c(OC)cc(OC)c(OC)c1
CHEM   : 1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene
MOL FOR: C12 H16 O3 
MOL WT : 208.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  3.03
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  287.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00109  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.145  (Modified Grain method)
    MP  (exp database):  62-63 deg C
    BP  (exp database):  296 deg C
    Subcooled liquid VP: 0.00241 mm Hg (25 deg C, Mod-Grain method)
                       : 0.322 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  101.8
       log Kow used: 3.03 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.697 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.96E-007  atm-m3/mole  (9.08E-002 Pa-m3/mole)
   Group Method:   1.47E-003  atm-m3/mole  (1.49E+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:  2.934E-006 atm-m3/mole  (2.973E-001 Pa-m3/mole)
      VP:   0.00109 mm Hg (source: MPBPVP)
      WS:   102 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -4.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.466
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0441
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7087
   Biowin6 (MITI Non-Linear Model):   0.7019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7139
 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):  0.321 Pa (0.00241 mm Hg)
  Log Koa (Koawin est  ): 7.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-006 
       Octanol/air (Koa) model:  7.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000337 
       Mackay model           :  0.000746 
       Octanol/air (Koa) model:  0.000574 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.8927 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 259.4927 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.678 Min (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):
      0.000542 (Junge-Pankow, Mackay avg)
      0.000574 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1064  L/kg (MCI method)
      Log Koc:  3.027       (MCI method)
      Koc    :  516.3  L/kg (Kow method)
      Log Koc:  2.713       (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 = 1.668 (BCF = 46.61 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0639 days (HL = 0.8633 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.938 (BCF = 86.75)
   Log BAF Arnot-Gobas method (upper trophic) = 1.938 (BAF = 86.75)
       log Kow used: 3.03 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00147 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.047  hours
    Half-Life from Model Lake :      143.3  hours   (5.973 days)
 
 Removal In Wastewater Treatment:
    Total removal:              40.55  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     4.65  percent
    Total to Air:               35.82  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.12            0.813        1000       
   Water     13.9            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.821           8.1e+003     0          
     Persistence Time: 623 hr