N-OCTADECYLTRIETHOXYSILANE C24H52O3Si structure

C24H52O3Si structure
Molecular Formula C24H52O3Si
Average mass 416.753 Da
Density 0.9±0.1 g/cm3
Boiling Point 321.6±10.0 °C at 760 mmHg
Flash Point 166.1±21.8 °C
Molar Refractivity 127.2±0.3 cm3
Polarizability 50.4±0.5 10-24cm3
Surface Tension 28.2±3.0 dyne/cm
Molar Volume 479.5±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 321.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 166.1±21.8 °C
Index of Refraction: 1.443
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 10.76
ACD/LogD (pH 5.5): 9.60
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4002221.50
ACD/LogD (pH 7.4): 9.60
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4002221.50
Polar Surface Area: 28 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 479.5±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) = 9.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 416.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 145.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.94E-007 (Modified Grain method)
 Subcooled liquid VP: 3.25E-006 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): 3.693e-005
 log Kow used: 9.15 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0046498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.51E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.881E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.15 (KowWin est)
 Log Kaw used: 0.011 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.139
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6576
 Biowin2 (Non-Linear Model) : 0.2562
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5765 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5155 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4622
 Biowin6 (MITI Non-Linear Model): 0.3019
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7199
 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): 0.000433 Pa (3.25E-006 mm Hg)
 Log Koa (Koawin est ): 9.139
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00692 
 Octanol/air (Koa) model: 0.000338 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.2 
 Mackay model : 0.356 
 Octanol/air (Koa) model: 0.0263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 42.2957 E-12 cm3/molecule-sec
 Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.035 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.522E+007
 Log Koc: 7.931 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 9.15 (estimated)

 Volatilization from Water:
 Henry LC: 0.0251 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.131 hours
 Half-Life from Model Lake : 194.4 hours (8.101 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.24 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0808 6.07 1000 
 Water 1.88 900 1000 
 Soil 28.8 1.8e+003 1000 
 Sediment 69.2 8.1e+003 0 
 Persistence Time: 3.15e+003 hr




 

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