1,3-Dibromo-2,2-dimethylpropane C5H10Br2 structure

C5H10Br2 structure
Molecular Formula C5H10Br2
Average mass 229.941 Da
Density 1.7±0.1 g/cm3
Boiling Point 181.6±8.0 °C at 760 mmHg
Flash Point 58.5±17.7 °C
Molar Refractivity 40.6±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 33.4±3.0 dyne/cm
Molar Volume 137.5±3.0 cm3

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

Density: 1.7±0.1 g/cm3
Boiling Point: 181.6±8.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 58.5±17.7 °C
Index of Refraction: 1.503
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.02
ACD/KOC (pH 5.5): 1226.75
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.02
ACD/KOC (pH 7.4): 1226.75
Polar Surface Area: 0 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 137.5±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) = 3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 174.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): -8.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.67 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 40.11
 log Kow used: 3.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 151.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.04E-003 atm-m3/mole
 Group Method: 5.23E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.260E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.37 (KowWin est)
 Log Kaw used: -0.906 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.276
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3618
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5368 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4333 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3888
 Biowin6 (MITI Non-Linear Model): 0.0193
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1129
 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): 204 Pa (1.53 mm Hg)
 Log Koa (Koawin est ): 4.276
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.47E-008 
 Octanol/air (Koa) model: 4.63E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.31E-007 
 Mackay model : 1.18E-006 
 Octanol/air (Koa) model: 3.71E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.9779 E-12 cm3/molecule-sec
 Half-Life = 10.938 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.54E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 192
 Log Koc: 2.283 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.897 (BCF = 78.9)
 log Kow used: 3.37 (estimated)

 Volatilization from Water:
 Henry LC: 0.000523 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.245 hours
 Half-Life from Model Lake : 162.5 hours (6.773 days)

 Removal In Wastewater Treatment:
 Total removal: 26.46 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 9.32 percent
 Total to Air: 17.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.31 263 1000 
 Water 12 900 1000 
 Soil 82 1.8e+003 1000 
 Sediment 0.64 8.1e+003 0 
 Persistence Time: 833 hr




 

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