Chlorocyclohexane C6H11Cl 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) = 3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 133.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -57.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.8 (Mean VP of Antoine & Grain methods)
 MP (exp database): -44 deg C
 BP (exp database): 142 deg C
 VP (exp database): 6.73E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 138.2
 log Kow used: 3.36 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 500 mg/L (25 deg C)
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 713.56 mg/L
 Wat Sol (Exper. database match) = 500.00
 Exper. Ref: CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.49E-002 atm-m3/mole
 Group Method: 4.77E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.550E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.36 (KowWin est)
 Log Kaw used: -0.215 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.575
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5797
 Biowin2 (Non-Linear Model) : 0.3709
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7639 (weeks )
 Biowin4 (Primary Survey Model) : 3.5760 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4715
 Biowin6 (MITI Non-Linear Model): 0.3812
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2608
 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): 897 Pa (6.73 mm Hg)
 Log Koa (Koawin est ): 3.575
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.34E-009 
 Octanol/air (Koa) model: 9.23E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.21E-007 
 Mackay model : 2.67E-007 
 Octanol/air (Koa) model: 7.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.1816 E-12 cm3/molecule-sec
 Half-Life = 1.730 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.764 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.94E-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 : 5.633E-016 L/mol-sec
 Kb Half-Life at pH 8: 3.899E+013 years 
 Kb Half-Life at pH 7: 3.899E+014 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.884 (BCF = 76.59)
 log Kow used: 3.36 (estimated)

 Volatilization from Water:
 Henry LC: 0.0149 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.154 hours
 Half-Life from Model Lake : 103.9 hours (4.33 days)

 Removal In Wastewater Treatment:
 Total removal: 85.95 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 5.95 percent
 Total to Air: 79.95 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 14.9 41.5 1000 
 Water 33.8 360 1000 
 Soil 50.2 720 1000 
 Sediment 1.13 3.24e+003 0 
 Persistence Time: 184 hr