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CAS Number: 6540-86-9

SMILES : CSCSCSC

CHEM : methylsulfanyl-(methylsulfanylmethylsulfanyl)methane

MOL FOR: C4 H10 S3

MOL WT : 154.30

------------------------------ 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) = 2.68

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

Boiling Pt (deg C): 217.31 (Adapted Stein & Brown method)

Melting Pt (deg C): -10.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.15 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 20.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 374.8

log Kow used: 2.68 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2649.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.94E-008 atm-m3/mole (9.06E-003 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: 8.125E-005 atm-m3/mole (8.233E+000 Pa-m3/mole)

VP: 0.15 mm Hg (source: MPBPVP)

WS: 375 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.68 (KowWin est)

Log Kaw used: -5.437 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.117

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6741

Biowin2 (Non-Linear Model) : 0.6937

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8582 (weeks )

Biowin4 (Primary Survey Model) : 3.6251 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3527

Biowin6 (MITI Non-Linear Model): 0.2629

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7289

Ready Biodegradability Prediction: NO

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): 18.7 Pa (0.14 mm Hg)

Log Koa (Koawin est ): 8.117

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

Mackay model : 1.61E-007

Octanol/air (Koa) model: 3.21E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.8E-006

Mackay model : 1.29E-005

Octanol/air (Koa) model: 0.00256

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 120.8707 E-12 cm3/molecule-sec

Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.062 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

9.33E-006 (Junge-Pankow, Mackay avg)

0.00256 (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 : 211.6 L/kg (Kow method)

Log Koc: 2.326 (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 = 1.434 (BCF = 27.17 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5710 days (HL = 0.2685 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.532 (BCF = 34.04)

Log BAF Arnot-Gobas method (upper trophic) = 1.532 (BAF = 34.04)

log Kow used: 2.68 (estimated)

Volatilization from Water:

Henry LC: 8.94E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8136 hours (339 days)

Half-Life from Model Lake : 8.886E+004 hours (3703 days)

Removal In Wastewater Treatment:

Total removal: 3.73 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.62 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.193 2.12 1000

Water 25.2 360 1000

Soil 74.4 720 1000

Sediment 0.275 3.24e+003 0

Persistence Time: 476 hr

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