Mercury(1+) Hg 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) = 0.62
 Log Kow (Exper. database match) = 0.62
 Exper. Ref: Daylight (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 502.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 202.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.2E-005 (Modified Grain method)
 MP (exp database): -38.8 deg C
 BP (exp database): 356.6 deg C
 VP (exp database): 1.96E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.284e+004
 log Kow used: 0.62 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.06 mg/L (25 deg C)
 Exper. Ref: ROSENBLATT,DH ET AL. (1975)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 63978 mg/L
 Wat Sol (Exper. database match) = 0.06
 Exper. Ref: ROSENBLATT,DH ET AL. (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.45E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.891E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.62 (exp database)
 Log Kaw used: 0.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.619
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6521
 Biowin2 (Non-Linear Model) : 0.5400
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7559 (weeks )
 Biowin4 (Primary Survey Model) : 3.5583 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1154
 Biowin6 (MITI Non-Linear Model): 0.0368
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.261 Pa (0.00196 mm Hg)
 Log Koa (Koawin est ): 0.619
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.15E-005 
 Octanol/air (Koa) model: 1.02E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000414 
 Mackay model : 0.000918 
 Octanol/air (Koa) model: 8.17E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000666 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.62 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0245 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.479 hours
 Half-Life from Model Lake : 134.9 hours (5.621 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.40 percent
 Total to Air: 90.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 56.1 1e+005 1000 
 Water 42.6 360 1000 
 Soil 1.24 720 1000 
 Sediment 0.081 3.24e+003 0 
 Persistence Time: 146 hr