ChemSpider 2D Image | (Methylperoxy)ethane | C3H8O2

(Methylperoxy)ethane

  • Molecular FormulaC3H8O2
  • Average mass76.094 Da
  • Monoisotopic mass76.052429 Da
  • ChemSpider ID11422146

More details:

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

(Methylperoxy)ethan [German] [ACD/IUPAC Name]
(Methylperoxy)ethane [ACD/IUPAC Name]
(Méthylperoxy)éthane [French] [ACD/IUPAC Name]
Peroxide, ethyl methyl [ACD/Index Name]
111-96-6 [RN]
70299-48-8 [RN]
methoxy ethyl ether
Methyl??thylperoxyd
methyldioxyethane
methylperoxyethane

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

Density: 0.8±0.1 g/cm3
Boiling Point: 8.8±9.0 °C at 760 mmHg
Vapour Pressure: 1339.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.6±3.0 kJ/mol
Flash Point: -12.9±25.6 °C
Index of Refraction: 1.348
Molar Refractivity: 19.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.74
ACD/KOC (pH 5.5): 121.50
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.74
ACD/KOC (pH 7.4): 121.50
Polar Surface Area: 18 Å2
Polarizability: 7.7±0.5 10-24cm3
Surface Tension: 19.5±3.0 dyne/cm
Molar Volume: 90.8±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  48.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  330  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.219e+004
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8933.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -0.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7113
   Biowin2 (Non-Linear Model)     :   0.8730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0310  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5360
   Biowin6 (MITI Non-Linear Model):   0.6894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  4.36E+004 Pa (327 mm Hg)
  Log Koa (Koawin est  ): 2.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-011 
       Octanol/air (Koa) model:  3.36E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-009 
       Mackay model           :  5.5E-009 
       Octanol/air (Koa) model:  2.69E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2373 E-12 cm3/molecule-sec
      Half-Life =     8.645 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   103.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.99E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.235 (BCF = 1.719)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.0029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.066  hours
    Half-Life from Model Lake :      84.78  hours   (3.532 days)

 Removal In Wastewater Treatment:
    Total removal:              54.23  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.00  percent
    Total to Air:               53.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       43.2            207          1000       
   Water     47.4            360          1000       
   Soil      9.3             720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 138 hr

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