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CAS Number: 56079-02-8

SMILES : CC1=CC(S)CS1

CHEM : 5-methyl-2,3-dihydro-3-thiophenethiol

MOL FOR: C5 H8 S2

MOL WT : 132.24

------------------------------ 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) = 2.30

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

Boiling Pt (deg C): 198.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 6.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.394 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 52.6 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 986.2

log Kow used: 2.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1241.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiols and Mercaptans

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

Bond Method : 8.47E-005 atm-m3/mole (8.58E+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: 6.952E-005 atm-m3/mole (7.044E+000 Pa-m3/mole)

VP: 0.394 mm Hg (source: MPBPVP)

WS: 986 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.30 (KowWin est)

Log Kaw used: -2.461 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.761

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6846

Biowin2 (Non-Linear Model) : 0.7560

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9069 (weeks )

Biowin4 (Primary Survey Model) : 3.6569 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3575

Biowin6 (MITI Non-Linear Model): 0.2429

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6024

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): 48 Pa (0.36 mm Hg)

Log Koa (Koawin est ): 4.761

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

Mackay model : 6.25E-008

Octanol/air (Koa) model: 1.42E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.26E-006

Mackay model : 5E-006

Octanol/air (Koa) model: 1.13E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 138.8828 E-12 cm3/molecule-sec

Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.924 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

3.63E-006 (Junge-Pankow, Mackay avg)

1.13E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 205.9 L/kg (MCI method)

Log Koc: 2.314 (MCI method)

Koc : 99.03 L/kg (Kow method)

Log Koc: 1.996 (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 = 1.182 (BCF = 15.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7177 days (HL = 0.1915 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.207 (BCF = 16.11)

Log BAF Arnot-Gobas method (upper trophic) = 1.207 (BAF = 16.11)

log Kow used: 2.30 (estimated)

Volatilization from Water:

Henry LC: 8.47E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.122 hours

Half-Life from Model Lake : 195.9 hours (8.164 days)

Removal In Wastewater Treatment:

Total removal: 6.74 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.46 percent

Total to Air: 4.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.18 1.23 1000

Water 24 360 1000

Soil 75.6 720 1000

Sediment 0.234 3.24e+003 0

Persistence Time: 406 hr

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