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CAS Number: 23838-21-3

SMILES : CCCSSC=CC

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

MOL FOR: C6 H12 S2

MOL WT : 148.28

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 3.62

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

Boiling Pt (deg C): 206.50 (Adapted Stein & Brown method)

Melting Pt (deg C): -22.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.26 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 34.7 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 62.2

log Kow used: 3.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 71.017 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.40E-003 atm-m3/mole (9.52E+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: 8.156E-004 atm-m3/mole (8.264E+001 Pa-m3/mole)

VP: 0.26 mm Hg (source: MPBPVP)

WS: 62.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.62 (KowWin est)

Log Kaw used: -0.415 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.035

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6770

Biowin2 (Non-Linear Model) : 0.7116

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8715 (weeks )

Biowin4 (Primary Survey Model) : 3.6338 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3830

Biowin6 (MITI Non-Linear Model): 0.3100

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5819

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.5483

BioHC Half-Life (days) : 3.5345

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

Vapor pressure (liquid/subcooled): 31.9 Pa (0.239 mm Hg)

Log Koa (Koawin est ): 4.035

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

Mackay model : 9.41E-008

Octanol/air (Koa) model: 2.66E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.4E-006

Mackay model : 7.53E-006

Octanol/air (Koa) model: 2.13E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 291.8129 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 299.4129 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 26.391 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 25.721 Min (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):

5.47E-006 (Junge-Pankow, Mackay avg)

2.13E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 436.8 L/kg (MCI method)

Log Koc: 2.640 (MCI method)

Koc : 1385 L/kg (Kow method)

Log Koc: 3.141 (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 = 0.717 (BCF = 5.21 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0676 days (HL = 0.8558 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.298 (BCF = 198.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.298 (BAF = 198.6)

log Kow used: 3.62 (estimated)

Volatilization from Water:

Henry LC: 0.0094 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.318 hours

Half-Life from Model Lake : 116.5 hours (4.854 days)

Removal In Wastewater Treatment:

Total removal: 80.42 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 10.34 percent

Total to Air: 70.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.664 0.864 1000

Water 45.2 360 1000

Soil 53.4 720 1000

Sediment 0.795 3.24e+003 0

Persistence Time: 138 hr

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