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CAS Number: 41760-23-0

SMILES : O=C(NC(C(=O)O)CSSCC(NC(=O)CCCCCCC)C(=O)O)CCCCCCC

CHEM : L-Cystine, N,N'-bis(1-oxooctyl)-

MOL FOR: C22 H40 N2 O6 S2

MOL WT : 492.69

------------------------------ 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) = 4.31

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

Boiling Pt (deg C): 744.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 326.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.17E-018 (Modified Grain method)

VP (Pa, 25 deg C) : 5.55E-016 (Modified Grain method)

Subcooled liquid VP: 1.07E-014 mm Hg (25 deg C, Mod-Grain method)

: 1.43E-012 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.168

log Kow used: 4.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.5875 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides -acid

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

Bond Method : 2.49E-019 atm-m3/mole (2.52E-014 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: 1.609E-017 atm-m3/mole (1.630E-012 Pa-m3/mole)

VP: 4.17E-018 mm Hg (source: MPBPVP)

WS: 0.168 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.31 (KowWin est)

Log Kaw used: -16.992 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.302

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2955

Biowin2 (Non-Linear Model) : 0.9983

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3279 (days-weeks )

Biowin4 (Primary Survey Model) : 4.8570 (hours )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4533

Biowin6 (MITI Non-Linear Model): 0.1413

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6886

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): 1.43E-012 Pa (1.07E-014 mm Hg)

Log Koa (Koawin est ): 21.302

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

Mackay model : 2.1E+006

Octanol/air (Koa) model: 4.92E+008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 291.4312 E-12 cm3/molecule-sec

Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.425 Min

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.99E+004 L/kg (MCI method)

Log Koc: 4.476 (MCI method)

Koc : 308 L/kg (Kow method)

Log Koc: 2.489 (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) = -1.3926 days (HL = 0.0405 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.253 (BCF = 17.92)

Log BAF Arnot-Gobas method (upper trophic) = 1.253 (BAF = 17.92)

log Kow used: 4.31 (estimated)

Volatilization from Water:

Henry LC: 2.49E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.219E+015 hours (2.175E+014 days)

Half-Life from Model Lake : 5.694E+016 hours (2.372E+015 days)

Removal In Wastewater Treatment:

Total removal: 45.81 percent

Total biodegradation: 0.44 percent

Total sludge adsorption: 45.36 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 0.00149 0.881 1000

Water 16.1 208 1000

Soil 75.3 416 1000

Sediment 8.55 1.87e+003 0

Persistence Time: 501 hr

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