cycloheptene C7H11 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) = 3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 118.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): -69.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 23.2 (Mean VP of Antoine & Grain methods)
 MP (exp database): -56 deg C
 BP (exp database): 115 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 39.28
 log Kow used: 3.45 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 66 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 99.188 mg/L
 Wat Sol (Exper. database match) = 66.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.79E-002 atm-m3/mole
 Group Method: 7.22E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.474E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.45 (KowWin est)
 Log Kaw used: 0.556 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.894
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7018
 Biowin2 (Non-Linear Model) : 0.8379
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9866 (weeks )
 Biowin4 (Primary Survey Model) : 3.7090 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5370
 Biowin6 (MITI Non-Linear Model): 0.7289
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0890
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.9203
 BioHC Half-Life (days) : 8.3240

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.91E+003 Pa (21.8 mm Hg)
 Log Koa (Koawin est ): 2.894
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.03E-009 
 Octanol/air (Koa) model: 1.92E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.73E-008 
 Mackay model : 8.26E-008 
 Octanol/air (Koa) model: 1.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 62.9368 E-12 cm3/molecule-sec
 Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.039 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
 Half-Life = 0.057 Days (at 7E11 mol/cm3)
 Half-Life = 1.375 Hrs
 Fraction sorbed to airborne particulates (phi): 5.99E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 305.2
 Log Koc: 2.485 

 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 = 1.958 (BCF = 90.74)
 log Kow used: 3.45 (estimated)

 Volatilization from Water:
 Henry LC: 0.0879 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.007 hours
 Half-Life from Model Lake : 93.22 hours (3.884 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.27 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 6.40 percent
 Total to Air: 90.83 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.876 0.69 1000 
 Water 68.7 360 1000 
 Soil 27.7 720 1000 
 Sediment 2.75 3.24e+003 0 
 Persistence Time: 89.6 hr