ChemSpider 2D Image | p-bis(epoxyethyl)benzene | C10H10O2

p-bis(epoxyethyl)benzene

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID77651

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

16832-58-9 [RN]
2,2'-(1,4-Phenylen)dioxiran [German] [ACD/IUPAC Name]
2,2'-(1,4-Phenylene)dioxirane [ACD/IUPAC Name]
2,2'-(1,4-Phénylène)dioxirane [French] [ACD/IUPAC Name]
240-853-8 [EINECS]
Oxirane, 2,2'-(1,4-phenylene)bis- [ACD/Index Name]
p-bis(epoxyethyl)benzene
1,4-Di(oxiran-2-yl)benzene
1,4-Di(oxiran-2-yl)benzene?
2,2'-BENZENE-1,4-DIYLDIOXIRANE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

571SJK2EJ7 [DBID]
UNII:571SJK2EJ7 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 299.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±3.0 kJ/mol
    Flash Point: 143.6±20.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 44.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 3.87
    ACD/KOC (pH 5.5): 91.68
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 3.87
    ACD/KOC (pH 7.4): 91.68
    Polar Surface Area: 25 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 127.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0227  (Modified Grain method)
    Subcooled liquid VP: 0.0334 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6508
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7351.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diepoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.444E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -5.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0244
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8234  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2854
   Biowin6 (MITI Non-Linear Model):   0.2906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2340
 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):  4.45 Pa (0.0334 mm Hg)
  Log Koa (Koawin est  ): 6.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-007 
       Octanol/air (Koa) model:  1.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-005 
       Mackay model           :  5.39E-005 
       Octanol/air (Koa) model:  0.000132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4293 E-12 cm3/molecule-sec
      Half-Life =     1.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.76
      Log Koc:  1.249 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.789E+001  L/mol-sec
  Ka Half-Life at pH 7:       4.484  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.212 (BCF = 1.63)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+004  hours   (561.9 days)
    Half-Life from Model Lake : 1.472E+005  hours   (6134 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.901           39.9         1000       
   Water     35.2            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 529 hr

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