Norbornadiene C7H8 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) = 2.64
 Log Kow (Exper. database match) = 2.67
 Exper. Ref: Lodge,KB (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 112.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): -59.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 66.1 (Mean VP of Antoine & Grain methods)
 MP (exp database): -19.1 deg C
 BP (exp database): 89.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 187.3
 log Kow used: 2.67 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 233.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.06E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.279E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.67 (exp database)
 Log Kaw used: 0.394 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.276
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7037
 Biowin2 (Non-Linear Model) : 0.8456
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9955 (weeks )
 Biowin4 (Primary Survey Model) : 3.7148 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5074
 Biowin6 (MITI Non-Linear Model): 0.4893
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5009
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.1881
 BioHC Half-Life (days) : 15.4203

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 8.48E+003 Pa (63.6 mm Hg)
 Log Koa (Koawin est ): 2.276
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.54E-010 
 Octanol/air (Koa) model: 4.63E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.28E-008 
 Mackay model : 2.83E-008 
 Octanol/air (Koa) model: 3.71E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 115.3336 E-12 cm3/molecule-sec
 Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.113 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec
 Half-Life = 0.029 Days (at 7E11 mol/cm3)
 Half-Life = 41.256 Min
 Fraction sorbed to airborne particulates (phi): 2.05E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 286.9
 Log Koc: 2.458 

 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 = 1.356 (BCF = 22.69)
 log Kow used: 2.67 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0606 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9888 hours (59.33 min)
 Half-Life from Model Lake : 91.27 hours (3.803 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.94 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.42 percent
 Total to Air: 94.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0966 0.0572 1000 
 Water 88.8 360 1000 
 Soil 10.3 720 1000 
 Sediment 0.821 3.24e+003 0 
 Persistence Time: 69.4 hr