ChemSpider 2D Image | MFCD00042641 | C8H18O6


  • Molecular FormulaC8H18O6
  • Average mass210.225 Da
  • Monoisotopic mass210.110336 Da
  • ChemSpider ID2905622

More details:

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

126-76-1 [RN]
1338-23-4 [RN]
215-661-2 [EINECS]
2-Butanone peroxide
Dihydroperoxyde de dioxydi-2,2-butanediyle [French] [ACD/IUPAC Name]
Dioxydi-2,2-butandiyldihydroperoxid [German] [ACD/IUPAC Name]
Dioxydi-2,2-butanediyl dihydroperoxide [ACD/IUPAC Name]
dioxydibutane-2,2-diyl dihydroperoxide
Ethyl methyl ketone peroxide
Hydroperoxide, (dioxybis(1-methylpropylidene))bis-

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

1759757 [DBID]
UNII:W2545087UL [DBID]
W2545087UL [DBID]
04390_FLUKA [DBID]
NCGC00091754-01 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a characteristic odor. [Note: Explosive decomposition occurs at 230F.] NIOSH EL9450000
    • Toxicity:

      Organic Compound; Industrial Precursor/Intermediate; Explosive Agent; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3523
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH EL9450000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH EL9450000
    • Symptoms:

      Irritation eyes, skin, nose, throat; cough, dyspnea (breathing difficulty), pulmonary edema; blurred vision; blisters, scars skin; abdominal pain, vomiting, diarrhea; dermatitis; in animals: liver, ki dney damage NIOSH EL9450000
    • Target Organs:

      Eyes, skin, respiratory system, liver, kidneys NIOSH EL9450000
    • Incompatibility:

      Organic materials, heat, flames, sunlight, trace contaminants [Note: A strong oxidizing agent. Pure MEKP is shock sensitive. Commercial product is diluted with 40% dimethyl phthalate, cyclohexane pero xide, or diallyl phthalate to reduce sensitivity to shock.] NIOSH EL9450000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH EL9450000
    • Exposure Limits:

      NIOSH REL : C 0.2 ppm (1.5 mg/m 3 ) OSHA PEL ?: none NIOSH EL9450000

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

Density: 1.2±0.1 g/cm3
Boiling Point: 304.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.2±6.0 kJ/mol
Flash Point: 138.2±23.7 °C
Index of Refraction: 1.454
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.04
ACD/KOC (pH 5.5): 1292.82
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.02
ACD/KOC (pH 7.4): 1292.64
Polar Surface Area: 77 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 181.1±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00138  (Modified Grain method)
    Subcooled liquid VP: 0.00483 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):  385.1
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.913E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2796
   Biowin2 (Non-Linear Model)     :   0.0316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3224
   Biowin6 (MITI Non-Linear Model):   0.1408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0987
 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):  0.644 Pa (0.00483 mm Hg)
  Log Koa (Koawin est  ): 10.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E-006 
       Octanol/air (Koa) model:  0.0132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.513 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9668 E-12 cm3/molecule-sec
      Half-Life =     0.975 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.13E+004
      Log Koc:  4.053 

 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 = 1.106 (BCF = 12.75)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.323E+006  hours   (3.468E+005 days)
    Half-Life from Model Lake : 9.079E+007  hours   (3.783E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.000875        23.4         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr


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