1,4-DICHLOROCYCLOHEXANE C6H10Cl2 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) = 3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 173.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): -32.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.32 (Mean VP of Antoine & Grain methods)
 MP (exp database): 18 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 70.2
 log Kow used: 3.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 301.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.66E-002 atm-m3/mole
 Group Method: 1.17E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.787E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.54 (KowWin est)
 Log Kaw used: -0.168 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.708
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4519
 Biowin2 (Non-Linear Model) : 0.0536
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5146 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4257 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3628
 Biowin6 (MITI Non-Linear Model): 0.0770
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4056
 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): 160 Pa (1.2 mm Hg)
 Log Koa (Koawin est ): 3.708
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.87E-008 
 Octanol/air (Koa) model: 1.25E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.77E-007 
 Mackay model : 1.5E-006 
 Octanol/air (Koa) model: 1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.8849 E-12 cm3/molecule-sec
 Half-Life = 2.753 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.038 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.09E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 434
 Log Koc: 2.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.924E-016 L/mol-sec
 Kb Half-Life at pH 8: 7.511E+013 years 
 Kb Half-Life at pH 7: 7.511E+014 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.023 (BCF = 105.5)
 log Kow used: 3.54 (estimated)

 Volatilization from Water:
 Henry LC: 0.000117 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.453 hours
 Half-Life from Model Lake : 185 hours (7.71 days)

 Removal In Wastewater Treatment:
 Total removal: 18.48 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 13.43 percent
 Total to Air: 4.87 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.21 66.1 1000 
 Water 13.6 900 1000 
 Soil 83.1 1.8e+003 1000 
 Sediment 1.08 8.1e+003 0 
 Persistence Time: 986 hr