Hexachlorodisiloxane Cl6OSi2 structure

Cl6OSi2 structure
Molecular Formula Cl6OSi2
Average mass 284.888 Da
Density 1.6±0.1 g/cm3
Boiling Point 136.8±9.0 °C at 760 mmHg
Flash Point
Molar Refractivity 50.3±0.3 cm3
Polarizability 20.0±0.5 10-24cm3
Surface Tension 27.7±3.0 dyne/cm
Molar Volume 174.7±3.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 136.8±9.0 °C at 760 mmHg
Vapour Pressure: 9.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point:
Index of Refraction: 1.488
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 9.00
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: 9 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 174.7±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) = 3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 549.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 229.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.57E-012 (Modified Grain method)
 Subcooled liquid VP: 1.49E-009 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): 3.524
 log Kow used: 3.34 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.77E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.018E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.34 (KowWin est)
 Log Kaw used: -2.140 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.480
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6119
 Biowin2 (Non-Linear Model) : 0.2618
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5696 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4367 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1354
 Biowin6 (MITI Non-Linear Model): 0.0033
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 1.99E-007 Pa (1.49E-009 mm Hg)
 Log Koa (Koawin est ): 5.480
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 15.1 
 Octanol/air (Koa) model: 7.41E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.998 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 5.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 393.3
 Log Koc: 2.595 

 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 = 1.871 (BCF = 74.33)
 log Kow used: 3.34 (estimated)

 Volatilization from Water:
 Henry LC: 0.000177 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.306 hours
 Half-Life from Model Lake : 221.2 hours (9.218 days)

 Removal In Wastewater Treatment:
 Total removal: 16.76 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 9.33 percent
 Total to Air: 7.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.758 1e+005 1000 
 Water 7.85 900 1000 
 Soil 91 1.8e+003 1000 
 Sediment 0.39 8.1e+003 0 
 Persistence Time: 1.77e+003 hr




 

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