ChemSpider 2D Image | CAPRYLYL PEROXIDE | C16H30O4

CAPRYLYL PEROXIDE

  • Molecular FormulaC16H30O4
  • Average mass286.407 Da
  • Monoisotopic mass286.214417 Da
  • ChemSpider ID12439

More details:






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

212-094-2 [EINECS]
762-16-3 [RN]
CAPRYLYL PEROXIDE
Diheptylperoxyanhydrid [German] [ACD/IUPAC Name]
Diheptylperoxyanhydride [ACD/IUPAC Name]
Diheptylperoxyanhydride [French] [ACD/IUPAC Name]
Octanoyl peroxide
Peroxide, bis(1-oxooctyl)
Caprolyl peroxide
Capryl peroxide
More...

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

H709TZ1FAF [DBID]
HSDB 2752 [DBID]
UNII:H709TZ1FAF [DBID]
UNII-H709TZ1FAF [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 353.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 149.3±23.2 °C
Index of Refraction: 1.445
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 56132.78
ACD/KOC (pH 5.5): 87311.41
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 56132.78
ACD/KOC (pH 7.4): 87311.41
Polar Surface Area: 53 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 299.6±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000602  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04884
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.645E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -0.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8281
   Biowin2 (Non-Linear Model)     :   0.9327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1629  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4539
   Biowin6 (MITI Non-Linear Model):   0.3659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3534
 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):  0.0803 Pa (0.000602 mm Hg)
  Log Koa (Koawin est  ): 7.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  5.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.000465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6489 E-12 cm3/molecule-sec
      Half-Life =     0.730 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2410
      Log Koc:  3.382 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.016E+004  L/mol-sec
  Kb Half-Life at pH 8:       7.687  seconds
  Kb Half-Life at pH 7:       1.281  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.740 (BCF = 549.8)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.00271 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.093  hours
    Half-Life from Model Lake :      164.7  hours   (6.864 days)

 Removal In Wastewater Treatment:
    Total removal:              93.44  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.90  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.756           17.5         1000       
   Water     5.14            360          1000       
   Soil      34.5            720          1000       
   Sediment  59.6            3.24e+003    0          
     Persistence Time: 1e+003 hr




                    

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