The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

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:


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

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy