Bromocyclohexane C6H11Br structure – Flashcards

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

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.45
 Log Kow (Exper. database match) = 3.20
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 157.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.49 (Mean VP of Antoine & Grain methods)
 MP (exp database): -56.5 deg C
 BP (exp database): 166.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 122.6
 log Kow used: 3.20 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 828 mg/L (25 deg C)
 Exper. Ref: MUELLER,M & KLEIN,W (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 512.9 mg/L
 Wat Sol (Exper. database match) = 828.00
 Exper. Ref: MUELLER,M & KLEIN,W (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.54E-002 atm-m3/mole
 Group Method: 3.62E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.358E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.20 (exp database)
 Log Kaw used: -0.201 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.401
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6237
 Biowin2 (Non-Linear Model) : 0.0230
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8678 (weeks )
 Biowin4 (Primary Survey Model) : 3.6479 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4349
 Biowin6 (MITI Non-Linear Model): 0.1565
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6345
 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): 303 Pa (2.27 mm Hg)
 Log Koa (Koawin est ): 3.401
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.91E-009 
 Octanol/air (Koa) model: 6.18E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.58E-007 
 Mackay model : 7.93E-007 
 Octanol/air (Koa) model: 4.94E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.1179 E-12 cm3/molecule-sec
 Half-Life = 1.748 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.980 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.75E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 268
 Log Koc: 2.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.528E-012 L/mol-sec
 Kb Half-Life at pH 8: 3.365E+009 years 
 Kb Half-Life at pH 7: 3.365E+010 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.764 (BCF = 58.08)
 log Kow used: 3.20 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00362 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.51 hours
 Half-Life from Model Lake : 123.5 hours (5.148 days)

 Removal In Wastewater Treatment:
 Total removal: 60.97 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 5.39 percent
 Total to Air: 55.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.18 42 1000 
 Water 24.1 360 1000 
 Soil 66.1 720 1000 
 Sediment 0.591 3.24e+003 0 
 Persistence Time: 265 hr