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CAS Number: 54-64-8
SMILES : CC[Hg]Sc1ccccc1C(=O)(O[Na])
CHEM : Thimerosal
MOL FOR: C9 H9 O2 S1 Na1 Hg1
MOL WT : 404.81
------------------------------ 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) = -1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 583.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 251.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.71E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 8.95E-011 (Modified Grain method)
Subcooled liquid VP: 1.97E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.62E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.146e+005
log Kow used: -1.88 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996); approx.
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 127.63 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 : Incomplete
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.119E-018 atm-m3/mole (3.160E-013 Pa-m3/mole)
VP: 6.71E-013 mm Hg (source: MPBPVP)
WS: 1.15E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7422
Biowin2 (Non-Linear Model) : 0.4987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4410 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3032 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0329
Biowin6 (MITI Non-Linear Model): 0.0058
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6664
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): 2.63E-008 Pa (1.97E-010 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 114
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.6666 E-12 cm3/molecule-sec
Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.897 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 171.7 L/kg (MCI method)
Log Koc: 2.235 (MCI method)
Koc : 0.1306 L/kg (Kow method)
Log Koc: -0.884 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0768 days (HL = 0.08379 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.688)
Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.688)
log Kow used: 1.92 (estimated)
Volatilization from Water:
Henry LC: 3.12E-018 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 3.777E+014 hours (1.574E+013 days)
Half-Life from Model Lake : 4.121E+015 hours (1.717E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.94e-007 3.79 1000
Water 15 900 1000
Soil 84.9 1.8e+003 1000
Sediment 0.154 8.1e+003 0
Persistence Time: 1.69e+003 hr