Trichloro(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silane C6H4Cl3F9Si structure

C6H4Cl3F9Si structure
Molecular Formula C6H4Cl3F9Si
Average mass 381.526 Da
Density 1.5±0.1 g/cm3
Boiling Point 162.6±40.0 °C at 760 mmHg
Flash Point 52.2±27.3 °C
Molar Refractivity 54.4±0.3 cm3
Polarizability 21.6±0.5 10-24cm3
Surface Tension 18.5±3.0 dyne/cm
Molar Volume 246.7±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 162.6±40.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 52.2±27.3 °C
Index of Refraction: 1.360
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.78
ACD/LogD (pH 5.5): 7.00
ACD/BCF (pH 5.5): 123988.09
ACD/KOC (pH 5.5): 153964.08
ACD/LogD (pH 7.4): 7.00
ACD/BCF (pH 7.4): 123988.09
ACD/KOC (pH 7.4): 153964.08
Polar Surface Area: 0 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 18.5±3.0 dyne/cm
Molar Volume: 246.7±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) = 6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 104.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 30.5 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.01647
 log Kow used: 6.30 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.6129e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.08E+001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.297E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.30 (KowWin est)
 Log Kaw used: 2.645 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.655
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5063
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.2067 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.5626 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0352
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1146
 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): 3.84E+003 Pa (28.8 mm Hg)
 Log Koa (Koawin est ): 3.655
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.81E-010 
 Octanol/air (Koa) model: 1.11E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.82E-008 
 Mackay model : 6.25E-008 
 Octanol/air (Koa) model: 8.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.2844 E-12 cm3/molecule-sec
 Half-Life = 8.328 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 99.933 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.54E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.151E+004
 Log Koc: 4.854 

 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 = 4.154 (BCF = 1.425e+004)
 log Kow used: 6.30 (estimated)

 Volatilization from Water:
 Henry LC: 10.8 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.993 hours
 Half-Life from Model Lake : 185.5 hours (7.73 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.93 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 59.48 percent
 Total to Air: 40.27 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.34 200 1000 
 Water 2.04 4.32e+003 1000 
 Soil 3.51 8.64e+003 1000 
 Sediment 93.1 3.89e+004 0 
 Persistence Time: 4.12e+003 hr




 

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