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CAS Number: 61197-06-6

SMILES : CSSc1cc(C)oc1C

CHEM : 2,5-dimethyl-3-(methyldisulfanyl)furan

MOL FOR: C7 H10 O1 S2

MOL WT : 174.28

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.55

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

Boiling Pt (deg C): 247.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 37.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.023 (Modified Grain method)

VP (Pa, 25 deg C) : 3.06 (Modified Grain method)

Subcooled liquid VP: 0.0301 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 54.09

log Kow used: 3.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 65.242 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.95E-004 atm-m3/mole (2.99E+001 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: 9.751E-005 atm-m3/mole (9.880E+000 Pa-m3/mole)

VP: 0.023 mm Hg (source: MPBPVP)

WS: 54.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.55 (KowWin est)

Log Kaw used: -1.919 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.469

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7739

Biowin2 (Non-Linear Model) : 0.8440

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6643 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4592 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2852

Biowin6 (MITI Non-Linear Model): 0.1479

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0825

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): 4.01 Pa (0.0301 mm Hg)

Log Koa (Koawin est ): 5.469

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

Mackay model : 7.48E-007

Octanol/air (Koa) model: 7.23E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.7E-005

Mackay model : 5.98E-005

Octanol/air (Koa) model: 5.78E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 426.3328 E-12 cm3/molecule-sec

Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.064 Min

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

4.34E-005 (Junge-Pankow, Mackay avg)

5.78E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1172 L/kg (MCI method)

Log Koc: 3.069 (MCI method)

Koc : 1204 L/kg (Kow method)

Log Koc: 3.081 (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 v3.00):

Log BCF from regression-based method = 0.672 (BCF = 4.696 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5554 days (HL = 0.2784 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.952 (BCF = 89.58)

Log BAF Arnot-Gobas method (upper trophic) = 1.952 (BAF = 89.58)

log Kow used: 3.55 (estimated)

Volatilization from Water:

Henry LC: 0.000295 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.967 hours

Half-Life from Model Lake : 154 hours (6.416 days)

Removal In Wastewater Treatment:

Total removal: 23.91 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 13.26 percent

Total to Air: 10.47 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0505 0.602 1000

Water 12.3 900 1000

Soil 86.8 1.8e+003 1000

Sediment 0.807 8.1e+003 0

Persistence Time: 877 hr

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