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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