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CAS Num: 000592-88-1

SMILES : S(CC=C)CC=C

CHEM : 1-Propene, 3,3'-thiobis-

MOL FOR: C6 H10 S1

MOL WT : 114.21

------------------------------ 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) = 2.61

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

Boiling Pt (deg C): 136.32 (Adapted Stein & Brown method)

Melting Pt (deg C): -59.48 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.78 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 903 (Mean VP of Antoine & Grain methods)

MP (exp database): -85 deg C

BP (exp database): 138.6 deg C

VP (exp database): 9.22E+00 mm Hg (1.23E+003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 620.5

log Kow used: 2.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 279.67 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.35E-003 atm-m3/mole (1.37E+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: 1.642E-003 atm-m3/mole (1.664E+002 Pa-m3/mole)

VP: 6.78 mm Hg (source: MPBPVP)

WS: 621 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.61 (KowWin est)

Log Kaw used: -1.258 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.868

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6932

Biowin2 (Non-Linear Model) : 0.8001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9468 (weeks )

Biowin4 (Primary Survey Model) : 3.6830 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5083

Biowin6 (MITI Non-Linear Model): 0.5643

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4469

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.6491

BioHC Half-Life (days) : 4.4579

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

Vapor pressure (liquid/subcooled): 1.23E+003 Pa (9.22 mm Hg)

Log Koa (Koawin est ): 3.868

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

Mackay model : 2.44E-009

Octanol/air (Koa) model: 1.81E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.81E-008

Mackay model : 1.95E-007

Octanol/air (Koa) model: 1.45E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 68.8704 E-12 cm3/molecule-sec

Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.864 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec

Half-Life = 0.477 Days (at 7E11 mol/cm3)

Half-Life = 11.460 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.42E-007 (Junge-Pankow, Mackay avg)

1.45E-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 : 184 L/kg (Kow method)

Log Koc: 2.265 (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 = 1.390 (BCF = 24.52 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3861 days (HL = 0.4111 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.534 (BCF = 34.2)

Log BAF Arnot-Gobas method (upper trophic) = 1.534 (BAF = 34.2)

log Kow used: 2.61 (estimated)

Volatilization from Water:

Henry LC: 0.00135 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.554 hours

Half-Life from Model Lake : 106.6 hours (4.44 days)

Removal In Wastewater Treatment:

Total removal: 37.55 percent

Total biodegradation: 0.08 percent

Total sludge adsorption: 2.58 percent

Total to Air: 34.90 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.01 2.81 1000

Water 27.6 360 1000

Soil 71 720 1000

Sediment 0.302 3.24e+003 0

Persistence Time: 244 hr

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