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CAS Number: 102-98-7
SMILES : OB(O)O[Hg]c1ccccc1
CHEM : PHENYLMERCURIC BORATE
MOL FOR: C6 H7 O3 Hg1 B1
MOL WT : 338.52
------------------------------ 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) = -0.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.54E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.38E-006 (Modified Grain method)
MP (exp database): 112.5 deg C
Subcooled liquid VP: 1.85E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.46E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.22e+004
log Kow used: -0.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 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: 9.274E-013 atm-m3/mole (9.396E-008 Pa-m3/mole)
VP: 2.54E-008 mm Hg (source: MPBPVP)
WS: 1.22E+004 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) : 0.7145
Biowin2 (Non-Linear Model) : 0.5002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4731 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3642 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2539
Biowin6 (MITI Non-Linear Model): 0.0013
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): 2.47E-005 Pa (1.85E-007 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.122
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.815
Mackay model : 0.907
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.2298 E-12 cm3/molecule-sec
Half-Life = 4.797 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 57.561 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.861 (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 : 2271 L/kg (MCI method)
Log Koc: 3.356 (MCI method)
Koc : 0.5942 L/kg (Kow method)
Log Koc: -0.226 (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) = -2.1852 days (HL = 0.006528 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.905)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.905)
log Kow used: -0.26 (estimated)
Volatilization from Water:
Henry LC: 9.27E-013 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.162E+009 hours (4.84E+007 days)
Half-Life from Model Lake : 1.267E+010 hours (5.28E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.33e-005 115 1000
Water 11.3 900 1000
Soil 87.3 1.8e+003 1000
Sediment 1.45 8.1e+003 0
Persistence Time: 1.86e+003 hr