[(4-Bromo-2-methyl-2-butanyl)oxy](trimethyl)silane C8H19BrOSi structure

C8H19BrOSi structure
Molecular Formula C8H19BrOSi
Average mass 239.225 Da
Density 1.1±0.1 g/cm3
Boiling Point 198.6±23.0 °C at 760 mmHg
Flash Point 73.9±22.6 °C
Molar Refractivity 57.3±0.3 cm3
Polarizability 22.7±0.5 10-24cm3
Surface Tension 23.7±3.0 dyne/cm
Molar Volume 215.9±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 198.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 73.9±22.6 °C
Index of Refraction: 1.443
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.23
ACD/KOC (pH 5.5): 1894.99
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.23
ACD/KOC (pH 7.4): 1894.99
Polar Surface Area: 9 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 215.9±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) = 4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 190.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): -1.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.567 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.648
 log Kow used: 4.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1191.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.79E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.850E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.04 (KowWin est)
 Log Kaw used: -0.626 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.666
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4036
 Biowin2 (Non-Linear Model) : 0.0014
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4873 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3845 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2657
 Biowin6 (MITI Non-Linear Model): 0.0271
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5151
 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): 68.8 Pa (0.516 mm Hg)
 Log Koa (Koawin est ): 4.666
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.36E-008 
 Octanol/air (Koa) model: 1.14E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.57E-006 
 Mackay model : 3.49E-006 
 Octanol/air (Koa) model: 9.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.2262 E-12 cm3/molecule-sec
 Half-Life = 3.315 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 39.784 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.53E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1441
 Log Koc: 3.159 

 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 = 2.410 (BCF = 256.8)
 log Kow used: 4.04 (estimated)

 Volatilization from Water:
 Henry LC: 0.00579 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.735 hours
 Half-Life from Model Lake : 148.6 hours (6.192 days)

 Removal In Wastewater Treatment:
 Total removal: 75.73 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 22.97 percent
 Total to Air: 52.60 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.01 79.6 1000 
 Water 11.7 900 1000 
 Soil 80.3 1.8e+003 1000 
 Sediment 3.03 8.1e+003 0 
 Persistence Time: 687 hr




 

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