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CAS Number: 17627-10-0
SMILES : O=C(NC(C(=O)O)CSSCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O)CCCCCCCCCCCCCCC
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