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CAS Number: 100-56-1
SMILES : CL[Hg]c1ccccc1
CHEM : Phenyl mercuric chloride
MOL FOR: C6 H5 CL1 Hg1
MOL WT : 313.15
------------------------------ 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) = 1.60
Log Kow (Exper. database match) = 1.78
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000118 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0157 (Modified Grain method)
MP (exp database): 251 deg C
Subcooled liquid VP: 0.0338 mm Hg (25 deg C, Mod-Grain method)
: 4.51 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 310.4
log Kow used: 1.78 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 311.17 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: 1.566E-007 atm-m3/mole (1.587E-002 Pa-m3/mole)
VP: 0.000118 mm Hg (source: MPBPVP)
WS: 310 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) : 0.7266
Biowin2 (Non-Linear Model) : 0.5893
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5292 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4008 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1784
Biowin6 (MITI Non-Linear Model): 0.0027
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5771
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): 4.51 Pa (0.0338 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.66E-007
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.4E-005
Mackay model : 5.33E-005
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.9498 E-12 cm3/molecule-sec
Half-Life = 5.486 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 65.827 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.86E-005 (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 : 446.1 L/kg (MCI method)
Log Koc: 2.649 (MCI method)
Koc : 35.03 L/kg (Kow method)
Log Koc: 1.544 (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 = 2.241 (BCF = 174.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4921 days (HL = 0.03221 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.576 (BCF = 3.766)
Log BAF Arnot-Gobas method (upper trophic) = 0.576 (BAF = 3.766)
log Kow used: 1.78 (expkow database)
Volatilization from Water:
Henry LC: 1.57E-007 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 6616 hours (275.7 days)
Half-Life from Model Lake : 7.233E+004 hours (3014 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.729 132 1000
Water 15.1 900 1000
Soil 83.8 1.8e+003 1000
Sediment 0.373 8.1e+003 0
Persistence Time: 1.43e+003 hr