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CAS Number: 59020-78-9

SMILES : Cc1csc(n1)C(C=C)O

CHEM :

MOL FOR: C7 H9 N1 O1 S1

MOL WT : 155.22

------------------------------ 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) = 1.40

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

Boiling Pt (deg C): 259.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 61.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000789 (Modified Grain method)

VP (Pa, 25 deg C) : 0.105 (Modified Grain method)

Subcooled liquid VP: 0.00171 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.498e+004

log Kow used: 1.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 36804 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Benzyl Alcohols

Vinyl/Allyl Alcohols

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

Bond Method : 2.24E-010 atm-m3/mole (2.27E-005 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: 1.076E-008 atm-m3/mole (1.090E-003 Pa-m3/mole)

VP: 0.000789 mm Hg (source: MPBPVP)

WS: 1.5E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.40 (KowWin est)

Log Kaw used: -8.038 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.438

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8871

Biowin2 (Non-Linear Model) : 0.9241

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9413 (weeks )

Biowin4 (Primary Survey Model) : 3.6847 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4700

Biowin6 (MITI Non-Linear Model): 0.4562

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3142

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): 0.228 Pa (0.00171 mm Hg)

Log Koa (Koawin est ): 9.438

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

Mackay model : 1.32E-005

Octanol/air (Koa) model: 0.000673

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000475

Mackay model : 0.00105

Octanol/air (Koa) model: 0.0511

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.7641 E-12 cm3/molecule-sec

Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.399 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.000763 (Junge-Pankow, Mackay avg)

0.0511 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 56.36 L/kg (MCI method)

Log Koc: 1.751 (MCI method)

Koc : 19.41 L/kg (Kow method)

Log Koc: 1.288 (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 = 0.332 (BCF = 2.147 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8178 days (HL = 0.01521 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.246 (BCF = 1.764)

Log BAF Arnot-Gobas method (upper trophic) = 0.246 (BAF = 1.764)

log Kow used: 1.40 (estimated)

Volatilization from Water:

Henry LC: 2.24E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.256E+006 hours (1.357E+005 days)

Half-Life from Model Lake : 3.552E+007 hours (1.48E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.95 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 0.00419 5.24 1000

Water 21.4 360 1000

Soil 78.5 720 1000

Sediment 0.0889 3.24e+003 0

Persistence Time: 720 hr

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