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CAS Number: 17627-10-0


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

MOL FOR: C38 H72 N2 O6 S2

MOL WT : 717.13

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 12.16

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

Boiling Pt (deg C): 929.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.6E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 2.13E-021 (Modified Grain method)

Subcooled liquid VP: 8.2E-020 mm Hg (25 deg C, Mod-Grain method)

: 1.09E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.107e-009

log Kow used: 12.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.1713e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides -acid

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

Bond Method : 2.31E-017 atm-m3/mole (2.34E-012 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: 1.364E-014 atm-m3/mole (1.382E-009 Pa-m3/mole)

VP: 1.6E-023 mm Hg (source: MPBPVP)

WS: 1.11E-009 mg/L (source: WSKOWWIN)

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

Log Kow used: 12.16 (KowWin est)

Log Kaw used: -15.025 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 27.185

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1887

Biowin2 (Non-Linear Model) : 0.9601

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8319 (weeks )

Biowin4 (Primary Survey Model) : 4.5332 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5762

Biowin6 (MITI Non-Linear Model): 0.1959

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2727

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 1.09E-017 Pa (8.2E-020 mm Hg)

Log Koa (Koawin est ): 27.185

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

Mackay model : 2.74E+011

Octanol/air (Koa) model: 3.76E+014

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 = 314.0400 E-12 cm3/molecule-sec

Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.523 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 : 4.426E+008 L/kg (MCI method)

Log Koc: 8.646 (MCI method)

Koc : 6.771E+006 L/kg (Kow method)

Log Koc: 6.831 (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) = 0.8338 days (HL = 6.821 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9022)

Log BAF Arnot-Gobas method (upper trophic) = 0.213 (BAF = 1.634)

log Kow used: 12.16 (estimated)

Volatilization from Water:

Henry LC: 2.31E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.787E+013 hours (2.828E+012 days)

Half-Life from Model Lake : 7.404E+014 hours (3.085E+013 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.0766 0.817 1000

Water 23 360 1000

Soil 72.8 720 1000

Sediment 4.12 3.24e+003 0

Persistence Time: 490 hr

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