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CAS Number: 333384-99-9

SMILES : Cc1c(cco1)SSCSC


MOL FOR: C7 H10 O1 S3

MOL WT : 206.34

------------------------------ 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) = 3.09

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

Boiling Pt (deg C): 294.38 (Adapted Stein & Brown method)

Melting Pt (deg C): 62.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00117 (Modified Grain method)

VP (Pa, 25 deg C) : 0.156 (Modified Grain method)

Subcooled liquid VP: 0.00263 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 92.58

log Kow used: 3.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 59.834 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 2.85E-006 atm-m3/mole (2.89E-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: 3.431E-006 atm-m3/mole (3.477E-001 Pa-m3/mole)

VP: 0.00117 mm Hg (source: MPBPVP)

WS: 92.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.09 (KowWin est)

Log Kaw used: -3.934 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.024

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7040

Biowin2 (Non-Linear Model) : 0.6583

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6683 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4815 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2060

Biowin6 (MITI Non-Linear Model): 0.0806

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2199

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): 0.351 Pa (0.00263 mm Hg)

Log Koa (Koawin est ): 7.024

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

Mackay model : 8.56E-006

Octanol/air (Koa) model: 2.59E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000309

Mackay model : 0.000684

Octanol/air (Koa) model: 0.000207

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 484.7214 E-12 cm3/molecule-sec

Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.888 Min

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000496 (Junge-Pankow, Mackay avg)

0.000207 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2426 L/kg (MCI method)

Log Koc: 3.385 (MCI method)

Koc : 480.2 L/kg (Kow method)

Log Koc: 2.681 (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 = 0.368 (BCF = 2.332 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5795 days (HL = 0.2633 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.772 (BCF = 59.17)

Log BAF Arnot-Gobas method (upper trophic) = 1.772 (BAF = 59.17)

log Kow used: 3.09 (estimated)

Volatilization from Water:

Henry LC: 2.85E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 296.6 hours (12.36 days)

Half-Life from Model Lake : 3356 hours (139.8 days)

Removal In Wastewater Treatment:

Total removal: 6.68 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.40 percent

Total to Air: 0.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0241 0.53 1000

Water 17.4 900 1000

Soil 80.1 1.8e+003 1000

Sediment 2.41 8.1e+003 0

Persistence Time: 1.07e+003 hr

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