1-Bromo-4-fluorobutane C4H8BrF structure

C4H8BrF structure
Molecular Formula C4H8BrF
Average mass 155.009 Da
Density 1.4±0.1 g/cm3
Boiling Point 128.6±8.0 °C at 760 mmHg
Flash Point 33.3±13.3 °C
Molar Refractivity 28.5±0.3 cm3
Polarizability 11.3±0.5 10-24cm3
Surface Tension 24.9±3.0 dyne/cm
Molar Volume 113.2±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 128.6±8.0 °C at 760 mmHg
Vapour Pressure: 12.8±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: 1.417
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.78
ACD/KOC (pH 5.5): 366.12
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.78
ACD/KOC (pH 7.4): 366.12
Polar Surface Area: 0 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 113.2±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) = 2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 104.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): -65.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.9 (Mean VP of Antoine & Grain methods)
 BP (exp database): 135 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 442.6
 log Kow used: 2.59 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 367.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.95E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.562E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.59 (KowWin est)
 Log Kaw used: 0.208 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.382
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6276
 Biowin2 (Non-Linear Model) : 0.0257
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8856 (weeks )
 Biowin4 (Primary Survey Model) : 3.6595 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5628
 Biowin6 (MITI Non-Linear Model): 0.0084
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2991
 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): 1.22E+003 Pa (9.16 mm Hg)
 Log Koa (Koawin est ): 2.382
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.46E-009 
 Octanol/air (Koa) model: 5.92E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.87E-008 
 Mackay model : 1.97E-007 
 Octanol/air (Koa) model: 4.73E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.6589 E-12 cm3/molecule-sec
 Half-Life = 6.448 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 77.372 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.43E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.372E-009 L/mol-sec
 Kb Half-Life at pH 8: 2.623E+006 years 
 Kb Half-Life at pH 7: 2.623E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.294 (BCF = 19.69)
 log Kow used: 2.59 (estimated)

 Volatilization from Water:
 Henry LC: 0.0395 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.289 hours
 Half-Life from Model Lake : 118.5 hours (4.936 days)

 Removal In Wastewater Treatment:
 Total removal: 93.91 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.28 percent
 Total to Air: 92.60 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 44 155 1000 
 Water 48.5 360 1000 
 Soil 7.06 720 1000 
 Sediment 0.392 3.24e+003 0 
 Persistence Time: 127 hr


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