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CAS Number: 1258540-06-5

SMILES : CSCCCNC(=O)C(CCSC)NC(=O)C

CHEM :

MOL FOR: C11 H22 N2 O2 S2

MOL WT : 278.43

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 0.54

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

Boiling Pt (deg C): 481.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 204.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.94E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 1.33E-007 (Modified Grain method)

Subcooled liquid VP: 7.81E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.04E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5666

log Kow used: 0.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.271e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides

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

Bond Method : 9.16E-014 atm-m3/mole (9.28E-009 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: 6.427E-014 atm-m3/mole (6.512E-009 Pa-m3/mole)

VP: 9.94E-010 mm Hg (source: MPBPVP)

WS: 5.67E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.54 (KowWin est)

Log Kaw used: -11.427 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.967

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0353

Biowin2 (Non-Linear Model) : 0.9883

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4755 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8569 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3347

Biowin6 (MITI Non-Linear Model): 0.1632

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5743

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 1.04E-005 Pa (7.81E-008 mm Hg)

Log Koa (Koawin est ): 11.967

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

Mackay model : 0.288

Octanol/air (Koa) model: 0.228

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.912

Mackay model : 0.958

Octanol/air (Koa) model: 0.948

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.4864 E-12 cm3/molecule-sec

Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.445 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.935 (Junge-Pankow, Mackay avg)

0.948 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 222.8 L/kg (MCI method)

Log Koc: 2.348 (MCI method)

Koc : 14.88 L/kg (Kow method)

Log Koc: 1.173 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.6107 days (HL = 0.002451 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.018 (BCF = 0.9584)

Log BAF Arnot-Gobas method (upper trophic) = -0.018 (BAF = 0.9584)

log Kow used: 0.54 (estimated)

Volatilization from Water:

Henry LC: 9.16E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.067E+010 hours (4.444E+008 days)

Half-Life from Model Lake : 1.163E+011 hours (4.848E+009 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 1.18e-005 4.89 1000

Water 14.2 900 1000

Soil 85.7 1.8e+003 1000

Sediment 0.183 8.1e+003 0

Persistence Time: 1.72e+003 hr

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