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CAS Number: 33922-73-5

SMILES : CCCSSSCC=C

CHEM : 3-propylsulfanyldisulfanylprop-1-ene

MOL FOR: C6 H12 S3

MOL WT : 180.34

------------------------------ 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) = 3.70

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

Boiling Pt (deg C): 252.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 9.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0239 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.19 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 37.87

log Kow used: 3.70 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 32.143 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.33E-003 atm-m3/mole (4.39E+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: 1.498E-004 atm-m3/mole (1.517E+001 Pa-m3/mole)

VP: 0.0239 mm Hg (source: MPBPVP)

WS: 37.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.70 (KowWin est)

Log Kaw used: -0.752 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.452

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6617

Biowin2 (Non-Linear Model) : 0.6101

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8006 (weeks )

Biowin4 (Primary Survey Model) : 3.5875 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3428

Biowin6 (MITI Non-Linear Model): 0.2163

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6139

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.7714

BioHC Half-Life (days) : 5.9070

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

Vapor pressure (liquid/subcooled): 3.13 Pa (0.0235 mm Hg)

Log Koa (Koawin est ): 4.452

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

Mackay model : 9.57E-007

Octanol/air (Koa) model: 6.95E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.46E-005

Mackay model : 7.66E-005

Octanol/air (Koa) model: 5.56E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 493.8621 E-12 cm3/molecule-sec

Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.594 Min

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):

5.56E-005 (Junge-Pankow, Mackay avg)

5.56E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 796 L/kg (MCI method)

Log Koc: 2.901 (MCI method)

Koc : 1625 L/kg (Kow method)

Log Koc: 3.211 (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 = 0.769 (BCF = 5.871 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2478 days (HL = 0.5653 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.216 (BCF = 164.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.216 (BAF = 164.5)

log Kow used: 3.70 (estimated)

Volatilization from Water:

Henry LC: 0.00433 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.552 hours

Half-Life from Model Lake : 129.5 hours (5.397 days)

Removal In Wastewater Treatment:

Total removal: 67.52 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 13.30 percent

Total to Air: 54.11 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.193 0.508 1000

Water 26.1 360 1000

Soil 72.9 720 1000

Sediment 0.759 3.24e+003 0

Persistence Time: 242 hr

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