Iodine monobromide BrI structure

BrI structure
Molecular Formula BrI
Average mass 206.809 Da
Density 3.4±0.1 g/cm3
Boiling Point 119.0±9.0 °C at 760 mmHg
Flash Point
Molar Refractivity 22.8±0.3 cm3
Polarizability 9.0±0.5 10-24cm3
Surface Tension 46.7±3.0 dyne/cm
Molar Volume 60.5±3.0 cm3

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

Density: 3.4±0.1 g/cm3
Boiling Point: 119.0±9.0 °C at 760 mmHg
Vapour Pressure: 7.3±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.4±6.0 kJ/mol
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 22.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 60.5±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) = 1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 529.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 215.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.52E-010 (Modified Grain method)
 Subcooled liquid VP: 1.61E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2363
 log Kow used: 1.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8291.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: 2.45E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.750E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6491
 Biowin2 (Non-Linear Model) : 0.5180
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7422 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5494 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0969
 Biowin6 (MITI Non-Linear Model): 0.0309
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 2.15E-006 Pa (1.61E-008 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.4 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.981 
 Mackay model : 0.991 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.876E-009 L/mol-sec
 Kb Half-Life at pH 8: 5.666E+006 years 
 Kb Half-Life at pH 7: 5.666E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.411 (BCF = 2.578)
 log Kow used: 1.44 (estimated)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.502 hours
 Half-Life from Model Lake : 137 hours (5.707 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.46 percent
 Total to Air: 90.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 33.4 1e+005 1000 
 Water 58.5 900 1000 
 Soil 7.96 1.8e+003 1000 
 Sediment 0.143 8.1e+003 0 
 Persistence Time: 227 hr




 

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