cyclohexadiene C6H8 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) = 2.75
 Log Kow (Exper. database match) = 2.47
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 96.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): -80.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 94.7 (Mean VP of Antoine & Grain methods)
 MP (exp database): -89 deg C
 BP (exp database): 80.5 deg C
 VP (exp database): 9.73E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 295.2
 log Kow used: 2.47 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1078.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.44E-002 atm-m3/mole
 Group Method: 1.12E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.382E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.47 (exp database)
 Log Kaw used: 0.538 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.932
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7094
 Biowin2 (Non-Linear Model) : 0.8666
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0221 (weeks )
 Biowin4 (Primary Survey Model) : 3.7321 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5380
 Biowin6 (MITI Non-Linear Model): 0.6899
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3020
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6407
 BioHC Half-Life (days) : 4.3727

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.3E+004 Pa (97.3 mm Hg)
 Log Koa (Koawin est ): 1.932
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.31E-010 
 Octanol/air (Koa) model: 2.1E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.35E-009 
 Mackay model : 1.85E-008 
 Octanol/air (Koa) model: 1.68E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 144.2976 E-12 cm3/molecule-sec
 Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.889 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
 Half-Life = 0.036 Days (at 7E11 mol/cm3)
 Half-Life = 51.570 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.34E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 165.5
 Log Koc: 2.219 

 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 = 1.202 (BCF = 15.92)
 log Kow used: 2.47 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0112 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 0.9602 hours (57.61 min)
 Half-Life from Model Lake : 85.53 hours (3.564 days)

 Removal In Wastewater Treatment:
 Total removal: 81.56 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 1.31 percent
 Total to Air: 80.22 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.172 0.128 1000 
 Water 73.1 360 1000 
 Soil 26.2 720 1000 
 Sediment 0.486 3.24e+003 0 
 Persistence Time: 85.3 hr