1-Bromo-2-chloro-2-methylpropane C4H8BrCl structure

C4H8BrCl structure
Molecular Formula C4H8BrCl
Average mass 171.463 Da
Density 1.4±0.1 g/cm3
Boiling Point 129.5±8.0 °C at 760 mmHg
Flash Point 45.2±8.5 °C
Molar Refractivity 33.1±0.3 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 29.2±3.0 dyne/cm
Molar Volume 119.2±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 129.5±8.0 °C at 760 mmHg
Vapour Pressure: 12.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.2±3.0 kJ/mol
Flash Point: 45.2±8.5 °C
Index of Refraction: 1.468
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.76
ACD/KOC (pH 5.5): 545.67
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.76
ACD/KOC (pH 7.4): 545.67
Polar Surface Area: 0 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 119.2±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) = 2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 115.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): -46.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 18.7 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 249.7
 log Kow used: 2.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 742.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.00E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.690E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.79 (KowWin est)
 Log Kaw used: -0.543 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.333
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3244
 Biowin2 (Non-Linear Model) : 0.0006
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4639 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3817 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4177
 Biowin6 (MITI Non-Linear Model): 0.0600
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7131
 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): 2.33E+003 Pa (17.5 mm Hg)
 Log Koa (Koawin est ): 3.333
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.29E-009 
 Octanol/air (Koa) model: 5.28E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.64E-008 
 Mackay model : 1.03E-007 
 Octanol/air (Koa) model: 4.23E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.5335 E-12 cm3/molecule-sec
 Half-Life = 20.048 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.46E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 96.63
 Log Koc: 1.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.539E-010 L/mol-sec
 Kb Half-Life at pH 8: 3.965E+007 years 
 Kb Half-Life at pH 7: 3.965E+008 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.450 (BCF = 28.18)
 log Kow used: 2.79 (estimated)

 Volatilization from Water:
 Henry LC: 0.007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.446 hours
 Half-Life from Model Lake : 125.6 hours (5.232 days)

 Removal In Wastewater Treatment:
 Total removal: 73.81 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 2.34 percent
 Total to Air: 71.43 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 32.6 481 1000 
 Water 36.1 900 1000 
 Soil 30.8 1.8e+003 1000 
 Sediment 0.523 8.1e+003 0 
 Persistence Time: 223 hr




 

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