1-Bromo-2-fluoro-3-methylbutane C5H10BrF structure

C5H10BrF structure
Molecular Formula C5H10BrF
Average mass 169.035 Da
Density 1.3±0.1 g/cm3
Boiling Point 128.5±8.0 °C at 760 mmHg
Flash Point 33.3±13.3 °C
Molar Refractivity 33.0±0.3 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 23.6±3.0 dyne/cm
Molar Volume 130.5±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 128.5±8.0 °C at 760 mmHg
Vapour Pressure: 12.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.1±3.0 kJ/mol
Flash Point: 33.3±13.3 °C
Index of Refraction: 1.420
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.35
ACD/KOC (pH 5.5): 550.58
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.35
ACD/KOC (pH 7.4): 550.58
Polar Surface Area: 0 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 130.5±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) = 2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 99.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): -76.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 44.3 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 193.9
 log Kow used: 2.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 326.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.25E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.082E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.93 (KowWin est)
 Log Kaw used: 0.332 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.598
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6209
 Biowin2 (Non-Linear Model) : 0.0211
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8546 (weeks )
 Biowin4 (Primary Survey Model) : 3.6392 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2723
 Biowin6 (MITI Non-Linear Model): 0.0013
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7303
 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): 5.63E+003 Pa (42.2 mm Hg)
 Log Koa (Koawin est ): 2.598
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.33E-010 
 Octanol/air (Koa) model: 9.73E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.93E-008 
 Mackay model : 4.27E-008 
 Octanol/air (Koa) model: 7.78E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.9001 E-12 cm3/molecule-sec
 Half-Life = 11.884 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.1E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 206.4
 Log Koc: 2.315 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.811E-004 L/mol-sec
 Kb Half-Life at pH 8: 32.248 years 
 Kb Half-Life at pH 7: 322.480 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.559 (BCF = 36.25)
 log Kow used: 2.93 (estimated)

 Volatilization from Water:
 Henry LC: 0.0525 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.341 hours
 Half-Life from Model Lake : 123.6 hours (5.152 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.38 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 2.32 percent
 Total to Air: 93.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 46 285 1000 
 Water 43.7 360 1000 
 Soil 9.68 720 1000 
 Sediment 0.642 3.24e+003 0 
 Persistence Time: 141 hr




 

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