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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

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