2,2,3-TRIBROMOBUTANE C4H7Br3 structure

C4H7Br3 structure
Molecular Formula C4H7Br3
Average mass 294.810 Da
Density 2.2±0.1 g/cm3
Boiling Point 206.0±0.0 °C at 760 mmHg
Flash Point 77.2±13.2 °C
Molar Refractivity 43.7±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 40.9±3.0 dyne/cm
Molar Volume 134.5±3.0 cm3

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

Density: 2.2±0.1 g/cm3
Boiling Point: 206.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 77.2±13.2 °C
Index of Refraction: 1.563
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 286.31
ACD/KOC (pH 5.5): 1996.20
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.31
ACD/KOC (pH 7.4): 1996.20
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 134.5±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) = 3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 208.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 18.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.389 (Mean VP of Antoine & Grain methods)
 MP (exp database): 1.8 deg C
 BP (exp database): 206 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.698
 log Kow used: 3.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 61.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.64E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.253E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.86 (KowWin est)
 Log Kaw used: -1.967 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.827
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2848
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4224 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3751 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1431
 Biowin6 (MITI Non-Linear Model): 0.0007
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2541
 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): 47.7 Pa (0.358 mm Hg)
 Log Koa (Koawin est ): 5.827
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.28E-008 
 Octanol/air (Koa) model: 1.65E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.27E-006 
 Mackay model : 5.03E-006 
 Octanol/air (Koa) model: 1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2324 E-12 cm3/molecule-sec
 Half-Life = 46.032 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.65E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 154.4
 Log Koc: 2.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 7.233E-004 L/mol-sec
 Kb Half-Life at pH 8: 30.366 years 
 Kb Half-Life at pH 7: 303.663 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.269 (BCF = 186)
 log Kow used: 3.86 (estimated)

 Volatilization from Water:
 Henry LC: 0.000264 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.56 hours
 Half-Life from Model Lake : 204.6 hours (8.526 days)

 Removal In Wastewater Treatment:
 Total removal: 31.47 percent
 Total biodegradation: 0.25 percent
 Total sludge adsorption: 22.77 percent
 Total to Air: 8.44 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.5 1.1e+003 1000 
 Water 11.2 900 1000 
 Soil 82.4 1.8e+003 1000 
 Sediment 1.91 8.1e+003 0 
 Persistence Time: 1e+003 hr




 

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