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CAS Number: 20018-09-1

SMILES : O=S(=O)(c(ccc(c1)C)c1)C(I)I

CHEM : Benzene, 1-[(diiodomethyl)sulfonyl]-4-methyl-

MOL FOR: C8 H8 I2 O2 S1

MOL WT : 422.02

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 4.03

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 394.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 136.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.74E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000117 (Modified Grain method)

Subcooled liquid VP: 1.16E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00155 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.8042

log Kow used: 4.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 75.386 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 7.67E-009 atm-m3/mole (7.77E-004 Pa-m3/mole)

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: 6.035E-007 atm-m3/mole (6.115E-002 Pa-m3/mole)

VP: 8.74E-007 mm Hg (source: MPBPVP)

WS: 0.804 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.03 (KowWin est)

Log Kaw used: -6.504 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.534

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6013

Biowin2 (Non-Linear Model) : 0.0826

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1917 (months )

Biowin4 (Primary Survey Model) : 3.1703 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.5197

Biowin6 (MITI Non-Linear Model): 0.0001

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0833

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): 0.00155 Pa (1.16E-005 mm Hg)

Log Koa (Koawin est ): 10.534

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00194

Octanol/air (Koa) model: 0.00839

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0655

Mackay model : 0.134

Octanol/air (Koa) model: 0.402

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.4749 E-12 cm3/molecule-sec

Half-Life = 1.954 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.444 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0999 (Junge-Pankow, Mackay avg)

0.402 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 242.1 L/kg (MCI method)

Log Koc: 2.384 (MCI method)

Koc : 1507 L/kg (Kow method)

Log Koc: 3.178 (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 = 2.328 (BCF = 212.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8425 days (HL = 0.1437 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.767 (BCF = 58.54)

Log BAF Arnot-Gobas method (upper trophic) = 1.767 (BAF = 58.54)

log Kow used: 4.03 (estimated)

Volatilization from Water:

Henry LC: 7.67E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.568E+005 hours (6534 days)

Half-Life from Model Lake : 1.711E+006 hours (7.129E+004 days)

Removal In Wastewater Treatment:

Total removal: 31.45 percent

Total biodegradation: 0.33 percent

Total sludge adsorption: 31.12 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 0.0416 46.9 1000

Water 12.3 1.44e+003 1000

Soil 87.4 2.88e+003 1000

Sediment 0.184 1.3e+004 0

Persistence Time: 2.48e+003 hr

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