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CAS Number: 62-38-4
SMILES : CC(=O)O[Hg]c1ccccc1
CHEM : Phenylmercuric acetate
MOL FOR: C8 H8 O2 Hg1
MOL WT : 336.74
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.89
Log Kow (Exper. database match) = 0.71
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000157 (Modified Grain method)
VP (Pa, 25 deg C) : 0.021 (Modified Grain method)
MP (exp database): 153 deg C
VP (exp database): 6.00E-06 mm Hg (8.00E-004 Pa) at 20 deg C
Subcooled liquid VP: 0.000111 mm Hg (20 deg C, exp database VP )
: 0.0148 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1843
log Kow used: 0.71 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4370 mg/L (15 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1164.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
SHOULD NOT BE PROFILED
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.87E-010 atm-m3/mole (5.95E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 5.66E-10 atm-m3/mole (5.73E-005 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.774E-008 atm-m3/mole (3.824E-003 Pa-m3/mole)
VP: 0.000157 mm Hg (source: MPBPVP)
WS: 1.84E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.71 (exp database)
Log Kaw used: -7.636 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.346
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7153
Biowin2 (Non-Linear Model) : 0.5065
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4770 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3668 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2482
Biowin6 (MITI Non-Linear Model): 0.0014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4975
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): 0.0148 Pa (0.000111 mm Hg)
Log Koa (Koawin est ): 8.346
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000203
Octanol/air (Koa) model: 5.45E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00727
Mackay model : 0.016
Octanol/air (Koa) model: 0.00434
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.9920 E-12 cm3/molecule-sec
Half-Life = 5.369 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 64.434 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0116 (Junge-Pankow, Mackay avg)
0.00434 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 56.44 L/kg (MCI method)
Log Koc: 1.752 (MCI method)
Koc : 12.26 L/kg (Kow method)
Log Koc: 1.089 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.000 (BCF = 100 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6363 days (HL = 0.0231 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.061 (BCF = 1.15)
Log BAF Arnot-Gobas method (upper trophic) = 0.061 (BAF = 1.15)
log Kow used: 0.71 (expkow database)
Volatilization from Water:
Henry LC: 5.66E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.898E+006 hours (7.909E+004 days)
Half-Life from Model Lake : 2.071E+007 hours (8.628E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00518 129 1000
Water 20.7 900 1000
Soil 79.2 1.8e+003 1000
Sediment 0.0951 8.1e+003 0
Persistence Time: 1.49e+003 hr