ChemSpider 2D Image | 1,3-Di-tert-butyl-1,3-dimethyldisiloxane | C10H26OSi2

1,3-Di-tert-butyl-1,3-dimethyldisiloxane

  • Molecular FormulaC10H26OSi2
  • Average mass218.484 Da
  • Monoisotopic mass218.152222 Da
  • ChemSpider ID11418294

More details:

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

1,3-Dimethyl-1,3-bis(2-methyl-2-propanyl)disiloxan [German] [ACD/IUPAC Name]
1,3-Dimethyl-1,3-bis(2-methyl-2-propanyl)disiloxane [ACD/IUPAC Name]
1,3-Diméthyl-1,3-bis(2-méthyl-2-propanyl)disiloxane [French] [ACD/IUPAC Name]
1,3-Di-tert-butyl-1,3-dimethyldisiloxane
Disiloxane, 1,3-bis(1,1-dimethylethyl)-1,3-dimethyl- [ACD/Index Name]
1,3-DI-T-BUTYL-1,3-DIMETHYLDISILOXANE

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

Density:
Boiling Point: 194.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 71.5±18.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6366.55
ACD/KOC (pH 5.5): 18383.40
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6366.55
ACD/KOC (pH 7.4): 18383.40
Polar Surface Area: 9 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.666  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02034
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029092 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.413E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  1.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2757
   Biowin2 (Non-Linear Model)     :   0.0282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2256  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2007
   Biowin6 (MITI Non-Linear Model):   0.0558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4690
 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):  80.8 Pa (0.606 mm Hg)
  Log Koa (Koawin est  ): 4.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-008 
       Octanol/air (Koa) model:  1.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-006 
       Mackay model           :  2.97E-006 
       Octanol/air (Koa) model:  1.34E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3029 E-12 cm3/molecule-sec
      Half-Life =     8.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3748
      Log Koc:  3.574 

 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 = 4.222 (BCF = 1.665e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.877 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.509  hours
    Half-Life from Model Lake :      140.4  hours   (5.85 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.10  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    63.71  percent
    Total to Air:               35.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.63            197          1000       
   Water     2.94            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  67.1            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

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