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CAS Num: 028588-73-0

SMILES : Cc1oc(C)cc1SSc2c(C)oc(C)c2

CHEM : Furan, 3,3'-dithiobis 2,5-dimethyl-

MOL FOR: C12 H14 O2 S2

MOL WT : 254.36

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 5.24

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

Boiling Pt (deg C): 343.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 110.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.75E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00367 (Modified Grain method)

Subcooled liquid VP: 0.000191 mm Hg (25 deg C, Mod-Grain method)

: 0.0255 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.7564

log Kow used: 5.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.1709 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.16E-005 atm-m3/mole (7.25E+000 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: 1.217E-005 atm-m3/mole (1.233E+000 Pa-m3/mole)

VP: 2.75E-005 mm Hg (source: MPBPVP)

WS: 0.756 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.24 (KowWin est)

Log Kaw used: -2.534 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.774

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8451

Biowin2 (Non-Linear Model) : 0.8462

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3377 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2066 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1377

Biowin6 (MITI Non-Linear Model): 0.0339

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8419

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): 0.0255 Pa (0.000191 mm Hg)

Log Koa (Koawin est ): 7.774

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

Mackay model : 0.000118

Octanol/air (Koa) model: 1.46E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00424

Mackay model : 0.00934

Octanol/air (Koa) model: 0.00117

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 425.5440 E-12 cm3/molecule-sec

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

Half-Life = 18.097 Min

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00679 (Junge-Pankow, Mackay avg)

0.00117 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.468E+004 L/kg (MCI method)

Log Koc: 4.540 (MCI method)

Koc : 3.527E+004 L/kg (Kow method)

Log Koc: 4.547 (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 = 1.781 (BCF = 60.37 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3981 days (HL = 0.3998 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.213 (BCF = 163.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.214 (BAF = 163.7)

log Kow used: 5.24 (estimated)

Volatilization from Water:

Henry LC: 7.16E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 14.67 hours

Half-Life from Model Lake : 293.8 hours (12.24 days)

Removal In Wastewater Treatment:

Total removal: 84.11 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 82.99 percent

Total to Air: 0.40 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0278 0.603 1000

Water 10.6 900 1000

Soil 68.8 1.8e+003 1000

Sediment 20.6 8.1e+003 0

Persistence Time: 1.26e+003 hr

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