ChemSpider 2D Image | Di-tert-butyl peroxide | C8H18O2

Di-tert-butyl peroxide

  • Molecular FormulaC8H18O2
  • Average mass146.227 Da
  • Monoisotopic mass146.130676 Da
  • ChemSpider ID7742

More details:

Featured data source

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

110-05-4 [RN]
1X1&1&OOX1&1&1 [WLN]
2-Methyl-2-[(2-methyl-2-propanyl)peroxy]propan [German] [ACD/IUPAC Name]
2-Methyl-2-[(2-methyl-2-propanyl)peroxy]propane [ACD/IUPAC Name]
2-Méthyl-2-[(2-méthyl-2-propanyl)peroxy]propane [French] [ACD/IUPAC Name]
Bis(1,1-dimethylethyl) peroxide
di-t-butyl peroxide
Di-tert-butyl peroxide [Wiki]

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

HSDB 1326 [DBID]
NCGC00091801-01 [DBID]
NSC 673 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 111.0±0.0 °C at 760 mmHg
Vapour Pressure: 27.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: 29.7±25.6 °C
Index of Refraction: 1.405
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.32
ACD/KOC (pH 5.5): 1123.91
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.32
ACD/KOC (pH 7.4): 1123.91
Polar Surface Area: 18 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 173.4±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  27.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -40 deg C
    BP  (exp database):  111 deg C
    VP  (exp database):  2.51E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  89.51
       log Kow used: 3.45 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  100 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.75 mg/L
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.83E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.890E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  0.295  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3101
   Biowin2 (Non-Linear Model)     :   0.0749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4148
   Biowin6 (MITI Non-Linear Model):   0.3140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3098
 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):  3.35E+003 Pa (25.1 mm Hg)
  Log Koa (Koawin est  ): 3.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-010 
       Octanol/air (Koa) model:  3.51E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-008 
       Mackay model           :  7.17E-008 
       Octanol/air (Koa) model:  2.81E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0037 E-12 cm3/molecule-sec
      Half-Life =    10.657 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  725.3
      Log Koc:  2.861 

 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 = 1.955 (BCF = 90.15)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.0483 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.249  hours
    Half-Life from Model Lake :        115  hours   (4.792 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.16  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.53  percent
    Total to Air:               88.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.9            256          1000       
   Water     40.1            900          1000       
   Soil      23.4            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 195 hr


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