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CAS Num: 000111-47-7

SMILES : S(CCC)CCC

CHEM : Propane, 1,1 -thiobis-

MOL FOR: C6 H14 S1

MOL WT : 118.24

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.88

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

Boiling Pt (deg C): 139.69 (Adapted Stein & Brown method)

Melting Pt (deg C): -56.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.57 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 742 (Mean VP of Antoine & Grain methods)

MP (exp database): -102.5 deg C

BP (exp database): 142.9 deg C

VP (exp database): 6.45E+00 mm Hg (8.60E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 351.1

log Kow used: 2.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 270.46 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.44E-003 atm-m3/mole (2.47E+002 Pa-m3/mole)

Group Method: 4.15E-003 atm-m3/mole (4.21E+002 Pa-m3/mole)

Exper Database: 3.24E-03 atm-m3/mole (3.28E+002 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.468E-003 atm-m3/mole (2.501E+002 Pa-m3/mole)

VP: 5.57 mm Hg (source: MPBPVP)

WS: 351 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.88 (KowWin est)

Log Kaw used: -0.878 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.758

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6913

Biowin2 (Non-Linear Model) : 0.7908

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9379 (weeks )

Biowin4 (Primary Survey Model) : 3.6771 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5589

Biowin6 (MITI Non-Linear Model): 0.7046

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7809

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6280

BioHC Half-Life (days) : 4.2462

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

Vapor pressure (liquid/subcooled): 860 Pa (6.45 mm Hg)

Log Koa (Koawin est ): 3.758

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

Mackay model : 3.49E-009

Octanol/air (Koa) model: 1.41E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.26E-007

Mackay model : 2.79E-007

Octanol/air (Koa) model: 1.12E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.2538 E-12 cm3/molecule-sec

Half-Life = 0.481 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.768 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.03E-007 (Junge-Pankow, Mackay avg)

1.12E-007 (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 : 315.6 L/kg (Kow method)

Log Koc: 2.499 (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 = 1.570 (BCF = 37.11 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3671 days (HL = 0.4294 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.742 (BCF = 55.21)

Log BAF Arnot-Gobas method (upper trophic) = 1.742 (BAF = 55.21)

log Kow used: 2.88 (estimated)

Volatilization from Water:

Henry LC: 0.00324 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.306 hours

Half-Life from Model Lake : 105.4 hours (4.393 days)

Removal In Wastewater Treatment:

Total removal: 57.64 percent

Total biodegradation: 0.06 percent

Total sludge adsorption: 3.17 percent

Total to Air: 54.41 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 6.14 12.8 1000

Water 35.6 360 1000

Soil 57.9 720 1000

Sediment 0.389 3.24e+003 0

Persistence Time: 181 hr

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