2,4,6-Cycloheptatrienide C7H7 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) = 3.02
 Log Kow (Exper. database match) = 2.63
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 124.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -67.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 21.3 (Mean VP of Antoine & Grain methods)
 MP (exp database): -79.5 deg C
 BP (exp database): 117 deg C
 VP (exp database): 2.35E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 202.6
 log Kow used: 2.63 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 620 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 495.71 mg/L
 Wat Sol (Exper. database match) = 620.00
 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 : 8.03E-002 atm-m3/mole
 Group Method: 3.46E-003 atm-m3/mole
 Exper Database: 4.60E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.275E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.63 (exp database)
 Log Kaw used: -0.726 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.356
 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) : 0.4949
 Biowin6 (MITI Non-Linear Model): 0.5679
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2749
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5387
 BioHC Half-Life (days) : 3.4570

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.13E+003 Pa (23.5 mm Hg)
 Log Koa (Koawin est ): 3.356
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.57E-010 
 Octanol/air (Koa) model: 5.57E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.46E-008 
 Mackay model : 7.66E-008 
 Octanol/air (Koa) model: 4.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 169.5740 E-12 cm3/molecule-sec
 Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.757 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec
 Half-Life = 0.179 Days (at 7E11 mol/cm3)
 Half-Life = 4.296 Hrs
 Fraction sorbed to airborne particulates (phi): 5.56E-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 = 1.325 (BCF = 21.14)
 log Kow used: 2.63 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0046 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.102 hours
 Half-Life from Model Lake : 92.51 hours (3.854 days)

 Removal In Wastewater Treatment:
 Total removal: 65.16 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 2.02 percent
 Total to Air: 63.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.41 1.74 1000 
 Water 48.7 360 1000 
 Soil 49.5 720 1000 
 Sediment 0.42 3.24e+003 0 
 Persistence Time: 131 hr