methylcyclohexane C7H13 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) = 3.59
 Log Kow (Exper. database match) = 3.61
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 106.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): -74.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 41.6 (Mean VP of Antoine & Grain methods)
 MP (exp database): -126.6 deg C
 BP (exp database): 100.9 deg C
 VP (exp database): 4.60E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 28.4
 log Kow used: 3.61 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 14 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17.22 mg/L
 Wat Sol (Exper. database match) = 14.00
 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 : 3.39E-001 atm-m3/mole
 Group Method: 3.30E-001 atm-m3/mole
 Exper Database: 4.30E-01 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.892E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.61 (exp database)
 Log Kaw used: 1.245 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.365
 Log Koa (experimental database): 3.030

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7008
 Biowin2 (Non-Linear Model) : 0.8340
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9822 (weeks )
 Biowin4 (Primary Survey Model) : 3.7061 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5315
 Biowin6 (MITI Non-Linear Model): 0.6821
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1959
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8639
 BioHC Half-Life (days) : 7.3104

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.13E+003 Pa (46 mm Hg)
 Log Koa (Exp database): 3.030
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.89E-010 
 Octanol/air (Koa) model: 2.63E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.77E-008 
 Mackay model : 3.91E-008 
 Octanol/air (Koa) model: 2.1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.1675 E-12 cm3/molecule-sec
 Half-Life = 1.052 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.624 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.84E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 268
 Log Koc: 2.428 

 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 = 2.080 (BCF = 120.1)
 log Kow used: 3.61 (expkow database)

 Volatilization from Water:
 Henry LC: 0.43 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.013 hours
 Half-Life from Model Lake : 94.13 hours (3.922 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.44 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 8.57 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 22.6 24.7 1000 
 Water 65.1 360 1000 
 Soil 8.65 720 1000 
 Sediment 3.62 3.24e+003 0 
 Persistence Time: 94.3 hr