1-Methyl-9H-fluorene C14H12 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) = 4.56
 Log Kow (Exper. database match) = 4.97
 Exper. Ref: Miller,MM et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 307.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): 79.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000353 (Modified Grain method)
 MP (exp database): 85 deg C
 VP (exp database): 3.00E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00118 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.2428
 log Kow used: 4.97 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.09 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.63412 mg/L
 Wat Sol (Exper. database match) = 1.09
 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 : 1.85E-004 atm-m3/mole
 Group Method: 3.70E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.448E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.97 (exp database)
 Log Kaw used: -2.121 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.091
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7711
 Biowin2 (Non-Linear Model) : 0.8325
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6511 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4506 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2192
 Biowin6 (MITI Non-Linear Model): 0.1605
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3255
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.3838
 BioHC Half-Life (days) : 24.2006

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.157 Pa (0.00118 mm Hg)
 Log Koa (Koawin est ): 7.091
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.91E-005 
 Octanol/air (Koa) model: 3.03E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000688 
 Mackay model : 0.00152 
 Octanol/air (Koa) model: 0.000242 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.6342 E-12 cm3/molecule-sec
 Half-Life = 0.684 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.210 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00111 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.867E+004
 Log Koc: 4.271 

 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 = 3.127 (BCF = 1339)
 log Kow used: 4.97 (expkow database)

 Volatilization from Water:
 Henry LC: 3.7E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 22.61 hours
 Half-Life from Model Lake : 359.3 hours (14.97 days)

 Removal In Wastewater Treatment:
 Total removal: 76.89 percent
 Total biodegradation: 0.67 percent
 Total sludge adsorption: 75.84 percent
 Total to Air: 0.37 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.539 16.4 1000 
 Water 11 900 1000 
 Soil 65 1.8e+003 1000 
 Sediment 23.5 8.1e+003 0 
 Persistence Time: 1.33e+003 hr