chlorooctane C8H17Cl 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) = 4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 178.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.898 (Mean VP of Antoine & Grain methods)
 MP (exp database): -57.8 deg C
 BP (exp database): 181.5 deg C
 VP (exp database): 9.50E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 10.52
 log Kow used: 4.52 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4.89 mg/L (25 deg C)
 Exper. Ref: DEITRICH,AM ET AL. (1993)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11.32 mg/L
 Wat Sol (Exper. database match) = 4.89
 Exper. Ref: DEITRICH,AM ET AL. (1993)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.96E-002 atm-m3/mole
 Group Method: 7.22E-002 atm-m3/mole
 Exper Database: 3.80E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.670E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.52 (KowWin est)
 Log Kaw used: 0.191 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.329
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6738
 Biowin2 (Non-Linear Model) : 0.7086
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9958 (weeks )
 Biowin4 (Primary Survey Model) : 3.8017 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6172
 Biowin6 (MITI Non-Linear Model): 0.6503
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6061
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 127 Pa (0.95 mm Hg)
 Log Koa (Koawin est ): 4.329
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.37E-008 
 Octanol/air (Koa) model: 5.24E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.55E-007 
 Mackay model : 1.89E-006 
 Octanol/air (Koa) model: 4.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.8184 E-12 cm3/molecule-sec
 Half-Life = 1.368 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.417 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.38E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 934.6
 Log Koc: 2.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.198E-013 L/mol-sec
 Kb Half-Life at pH 8: 9.994E+010 years 
 Kb Half-Life at pH 7: 9.994E+011 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.784 (BCF = 60.76)
 log Kow used: 4.52 (estimated)

 Volatilization from Water:
 Henry LC: 0.038 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.263 hours
 Half-Life from Model Lake : 116 hours (4.834 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.49 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 36.41 percent
 Total to Air: 58.93 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.65 32.8 1000 
 Water 18.2 360 1000 
 Soil 68.9 720 1000 
 Sediment 7.27 3.24e+003 0 
 Persistence Time: 337 hr