Flashcard maker : Lily Taylor

C12H24O4Si4 structure
Molecular Formula C12H24O4Si4
Average mass 344.659 Da
Density 1.0┬▒0.1 g/cm3
Boiling Point 247.8┬▒23.0 °C at 760 mmHg
Flash Point 94.3┬▒23.0 °C
Molar Refractivity 96.6┬▒0.4 cm3
Polarizability 38.3┬▒0.5 10-24cm3
Surface Tension 20.6┬▒5.0 dyne/cm
Molar Volume 356.4┬▒5.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.0┬▒0.1 g/cm3
Boiling Point: 247.8┬▒23.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5┬▒3.0 kJ/mol
Flash Point: 94.3┬▒23.0 °C
Index of Refraction: 1.455
Molar Refractivity: 96.6┬▒0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 37 Å2
Polarizability: 38.3┬▒0.5 10-24cm3
Surface Tension: 20.6┬▒5.0 dyne/cm
Molar Volume: 356.4┬▒5.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 233.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 42.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.043 (Modified Grain method)
 Subcooled liquid VP: 0.0619 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): 0.00179
 log Kow used: 6.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0016316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.92E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.089E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.51 (KowWin est)
 Log Kaw used: 0.562 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.948
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5835
 Biowin2 (Non-Linear Model) : 0.1318
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4375 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3505 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2373
 Biowin6 (MITI Non-Linear Model): 0.0009
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3645
 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): 8.25 Pa (0.0619 mm Hg)
 Log Koa (Koawin est ): 5.948
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.63E-007 
 Octanol/air (Koa) model: 2.18E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.31E-005 
 Mackay model : 2.91E-005 
 Octanol/air (Koa) model: 1.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 105.7984 E-12 cm3/molecule-sec
 Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.213 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.700000 E-17 cm3/molecule-sec
 Half-Life = 1.637 Days (at 7E11 mol/cm3)
 Half-Life = 39.291 Hrs
 Fraction sorbed to airborne particulates (phi): 2.11E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.797E+005
 Log Koc: 5.447 

 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 = 4.310 (BCF = 2.041e+004)
 log Kow used: 6.51 (estimated)

 Volatilization from Water:
 Henry LC: 0.0892 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.907 hours
 Half-Life from Model Lake : 176.5 hours (7.353 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.65 percent
 Total biodegradation: 0.57 percent
 Total sludge adsorption: 81.52 percent
 Total to Air: 13.55 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.05 2.29 1000 
 Water 2.54 900 1000 
 Soil 33.4 1.8e+003 1000 
 Sediment 64 8.1e+003 0 
 Persistence Time: 2.51e+003 hr


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