ChemSpider 2D Image | tert-Butyl 2-ethylhexaneperoxoate | C12H24O3

tert-Butyl 2-ethylhexaneperoxoate

  • Molecular FormulaC12H24O3
  • Average mass216.317 Da
  • Monoisotopic mass216.172546 Da
  • ChemSpider ID92978

More details:

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

221-110-7 [EINECS]
2-Éthylhexaneperoxoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-ethylhexaneperoxoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-ethylhexanperoxoat [German] [ACD/IUPAC Name]
3006-82-4 [RN]
Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl 2-ethylhexaneperoxoate
tert-Butyl peroxy-2-ethylhexanoate
2-Ethyl-hexaneperoxoic acid 1,1-dimethylethyl ester
2-Ethyl-hexaneperoxoicacid1,1-dimethylethylester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KGA9W7ZS5I [DBID]
UNII:KGA9W7ZS5I [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 248.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 71.8±16.7 °C
Index of Refraction: 1.429
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1002.18
ACD/KOC (pH 5.5): 4894.14
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1002.18
ACD/KOC (pH 7.4): 4894.14
Polar Surface Area: 36 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 236.9±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0523  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.532
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.976E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -0.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5691
   Biowin2 (Non-Linear Model)     :   0.5143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8073  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2852
   Biowin6 (MITI Non-Linear Model):   0.1673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2756
 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):  6.67 Pa (0.05 mm Hg)
  Log Koa (Koawin est  ): 4.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-007 
       Octanol/air (Koa) model:  2.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.6E-005 
       Octanol/air (Koa) model:  1.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8700 E-12 cm3/molecule-sec
      Half-Life =     1.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1242
      Log Koc:  3.094 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.707E+000  L/mol-sec
  Kb Half-Life at pH 8:      19.833  hours  
  Kb Half-Life at pH 7:       8.264  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.617 (BCF = 414.4)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.00569 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.652  hours
    Half-Life from Model Lake :      141.3  hours   (5.89 days)

 Removal In Wastewater Treatment:
    Total removal:              78.61  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    34.11  percent
    Total to Air:               44.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.46            37.4         1000       
   Water     15.4            360          1000       
   Soil      76.3            720          1000       
   Sediment  3.87            3.24e+003    0          
     Persistence Time: 405 hr

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