bicyclo(2.1.1)hexane C6H10 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) = 2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 80.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): -73.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 96.5 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 238.4
 log Kow used: 2.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19.148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.12E-001 atm-m3/mole
 Group Method: 3.22E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.375E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.57 (KowWin est)
 Log Kaw used: 0.661 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.909
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7084
 Biowin2 (Non-Linear Model) : 0.8632
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0176 (weeks )
 Biowin4 (Primary Survey Model) : 3.7292 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5716
 Biowin6 (MITI Non-Linear Model): 0.6988
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4349
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.4810
 BioHC Half-Life (days) : 30.2660

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.25E+004 Pa (93.6 mm Hg)
 Log Koa (Koawin est ): 1.909
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.4E-010 
 Octanol/air (Koa) model: 1.99E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.68E-009 
 Mackay model : 1.92E-008 
 Octanol/air (Koa) model: 1.59E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.4921 E-12 cm3/molecule-sec
 Half-Life = 4.292 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 51.504 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.4E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 155.5
 Log Koc: 2.192 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.282 (BCF = 19.15)
 log Kow used: 2.57 (estimated)

 Volatilization from Water:
 Henry LC: 0.112 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9296 hours (55.78 min)
 Half-Life from Model Lake : 86.14 hours (3.589 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.76 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.16 percent
 Total to Air: 96.58 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 42.7 103 1000 
 Water 53.8 360 1000 
 Soil 3.09 720 1000 
 Sediment 0.42 3.24e+003 0 
 Persistence Time: 114 hr