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CAS Number: 17414-27-6

SMILES : CCC=CSC

CHEM : (E)-1-methylsulfanylbut-1-ene

MOL FOR: C5 H10 S1

MOL WT : 102.20

------------------------------ 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) = 2.48

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

Boiling Pt (deg C): 123.92 (Adapted Stein & Brown method)

Melting Pt (deg C): -69.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 13.1 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.75E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 874.8

log Kow used: 2.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2346.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.59E-003 atm-m3/mole (4.65E+002 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: 2.014E-003 atm-m3/mole (2.040E+002 Pa-m3/mole)

VP: 13.1 mm Hg (source: MPBPVP)

WS: 875 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.48 (KowWin est)

Log Kaw used: -0.727 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.207

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8073

Biowin2 (Non-Linear Model) : 0.9677

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2717 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9694 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4707

Biowin6 (MITI Non-Linear Model): 0.5252

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2382

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.4155

BioHC Half-Life (days) : 2.6033

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.63E+003 Pa (12.2 mm Hg)

Log Koa (Koawin est ): 3.207

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

Mackay model : 1.84E-009

Octanol/air (Koa) model: 3.95E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.66E-008

Mackay model : 1.48E-007

Octanol/air (Koa) model: 3.16E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 60.2621 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 67.8621 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.130 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.891 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

1.07E-007 (Junge-Pankow, Mackay avg)

3.16E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 131.5 L/kg (MCI method)

Log Koc: 2.119 (MCI method)

Koc : 141.9 L/kg (Kow method)

Log Koc: 2.152 (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 = 1.305 (BCF = 20.16 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2901 days (HL = 0.5127 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.447 (BCF = 27.98)

Log BAF Arnot-Gobas method (upper trophic) = 1.447 (BAF = 27.98)

log Kow used: 2.48 (estimated)

Volatilization from Water:

Henry LC: 0.00459 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.161 hours

Half-Life from Model Lake : 97.43 hours (4.06 days)

Removal In Wastewater Treatment:

Total removal: 65.01 percent

Total biodegradation: 0.05 percent

Total sludge adsorption: 1.66 percent

Total to Air: 63.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.72 3.92 1000

Water 49.6 208 1000

Soil 46.4 416 1000

Sediment 0.295 1.87e+003 0

Persistence Time: 101 hr

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