2-(Carbomethoxy)ethylmethyldichlorosilane C5H10Cl2O2Si structure

C5H10Cl2O2Si structure
Molecular Formula C5H10Cl2O2Si
Average mass 201.123 Da
Density 1.2±0.1 g/cm3
Boiling Point 199.6±23.0 °C at 760 mmHg
Flash Point 74.5±22.6 °C
Molar Refractivity 45.4±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 26.3±3.0 dyne/cm
Molar Volume 173.1±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 199.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 74.5±22.6 °C
Index of Refraction: 1.438
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 454.11
ACD/KOC (pH 5.5): 2777.17
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 454.11
ACD/KOC (pH 7.4): 2777.17
Polar Surface Area: 26 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 173.1±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) = 2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 169.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): -15.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 491.5
 log Kow used: 2.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 28.344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.84E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.615E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.28 (KowWin est)
 Log Kaw used: -2.622 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.902
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8260
 Biowin2 (Non-Linear Model) : 0.9857
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8949 (weeks )
 Biowin4 (Primary Survey Model) : 3.7865 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5572
 Biowin6 (MITI Non-Linear Model): 0.5158
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9008
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 193 Pa (1.45 mm Hg)
 Log Koa (Koawin est ): 4.902
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.55E-008 
 Octanol/air (Koa) model: 1.96E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.6E-007 
 Mackay model : 1.24E-006 
 Octanol/air (Koa) model: 1.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9870 E-12 cm3/molecule-sec
 Half-Life = 5.383 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 64.595 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.01E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.21
 Log Koc: 1.683 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec
 Kb Half-Life at pH 8: 74.282 days 
 Kb Half-Life at pH 7: 2.034 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.053 (BCF = 11.29)
 log Kow used: 2.28 (estimated)

 Volatilization from Water:
 Henry LC: 5.84E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 15.67 hours
 Half-Life from Model Lake : 289.8 hours (12.08 days)

 Removal In Wastewater Treatment:
 Total removal: 5.54 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.45 percent
 Total to Air: 2.99 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.45 129 1000 
 Water 26.6 360 1000 
 Soil 66.8 720 1000 
 Sediment 0.133 3.24e+003 0 
 Persistence Time: 414 hr




 

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