1,2-Dibromocyclopentane C5H8Br2 structure

C5H8Br2 structure
Molecular Formula C5H8Br2
Average mass 227.925 Da
Density 1.9±0.1 g/cm3
Boiling Point 196.9±23.0 °C at 760 mmHg
Flash Point 71.5±21.9 °C
Molar Refractivity 38.6±0.3 cm3
Polarizability 15.3±0.5 10-24cm3
Surface Tension 43.9±3.0 dyne/cm
Molar Volume 117.4±3.0 cm3

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

Density: 1.9±0.1 g/cm3
Boiling Point: 196.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 71.5±21.9 °C
Index of Refraction: 1.572
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.02
ACD/KOC (pH 5.5): 865.07
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.02
ACD/KOC (pH 7.4): 865.07
Polar Surface Area: 0 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 117.4±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) = 3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 196.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 0.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.605 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 55.05
 log Kow used: 3.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 262.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.34E-003 atm-m3/mole
 Group Method: 4.77E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.296E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.22 (KowWin est)
 Log Kaw used: -1.261 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.481
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5467
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7534 (weeks )
 Biowin4 (Primary Survey Model) : 3.5897 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3116
 Biowin6 (MITI Non-Linear Model): 0.0089
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2731
 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): 74 Pa (0.555 mm Hg)
 Log Koa (Koawin est ): 4.481
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.05E-008 
 Octanol/air (Koa) model: 7.43E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.46E-006 
 Mackay model : 3.24E-006 
 Octanol/air (Koa) model: 5.94E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9742 E-12 cm3/molecule-sec
 Half-Life = 5.418 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 65.015 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.35E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 240.2
 Log Koc: 2.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.819E-007 L/mol-sec
 Kb Half-Life at pH 8: 5.750E+004 years 
 Kb Half-Life at pH 7: 5.750E+005 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.783 (BCF = 60.65)
 log Kow used: 3.22 (estimated)

 Volatilization from Water:
 Henry LC: 4.77E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 20.07 hours
 Half-Life from Model Lake : 345.6 hours (14.4 days)

 Removal In Wastewater Treatment:
 Total removal: 10.29 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.81 percent
 Total to Air: 2.33 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.14 130 1000 
 Water 22.3 360 1000 
 Soil 72 720 1000 
 Sediment 0.566 3.24e+003 0 
 Persistence Time: 469 hr




 

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