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CAS Number: 33922-70-2

SMILES : CC=CSCCC

CHEM : 1-propylsulfanylprop-1-ene

MOL FOR: C6 H12 S1

MOL WT : 116.22

------------------------------ 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) = 2.97

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

Boiling Pt (deg C): 146.57 (Adapted Stein & Brown method)

Melting Pt (deg C): -57.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.7 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 627 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 299.4

log Kow used: 2.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 774.86 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.09E-003 atm-m3/mole (6.17E+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: 2.401E-003 atm-m3/mole (2.432E+002 Pa-m3/mole)

VP: 4.7 mm Hg (source: MPBPVP)

WS: 299 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.97 (KowWin est)

Log Kaw used: -0.604 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.574

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6922

Biowin2 (Non-Linear Model) : 0.7955

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9423 (weeks )

Biowin4 (Primary Survey Model) : 3.6801 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4784

Biowin6 (MITI Non-Linear Model): 0.5313

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5819

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.4819

BioHC Half-Life (days) : 3.0334

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

Vapor pressure (liquid/subcooled): 573 Pa (4.3 mm Hg)

Log Koa (Koawin est ): 3.574

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

Mackay model : 5.23E-009

Octanol/air (Koa) model: 9.2E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.89E-007

Mackay model : 4.19E-007

Octanol/air (Koa) model: 7.36E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 68.5129 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 76.1129 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.873 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.686 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):

3.04E-007 (Junge-Pankow, Mackay avg)

7.36E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 239.7 L/kg (MCI method)

Log Koc: 2.380 (MCI method)

Koc : 377.8 L/kg (Kow method)

Log Koc: 2.577 (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 = 1.629 (BCF = 42.52 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1851 days (HL = 0.653 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.861 (BCF = 72.63)

Log BAF Arnot-Gobas method (upper trophic) = 1.861 (BAF = 72.63)

log Kow used: 2.97 (estimated)

Volatilization from Water:

Henry LC: 0.00609 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.204 hours

Half-Life from Model Lake : 103.5 hours (4.314 days)

Removal In Wastewater Treatment:

Total removal: 71.33 percent

Total biodegradation: 0.05 percent

Total sludge adsorption: 3.26 percent

Total to Air: 68.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.7 3.48 1000

Water 47.4 360 1000

Soil 49.4 720 1000

Sediment 0.519 3.24e+003 0

Persistence Time: 133 hr

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