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CAS Num: 030925-07-6
SMILES : OC(=O)C(N)CSSCC(N)C(=O)O
CHEM :
MOL FOR: C6 H12 N2 O4 S2
MOL WT : 240.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -4.34
Log Kow (Exper. database match) = -5.08
Exper. Ref: CHMELIK,J ET AL. (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 461.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 301.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.62E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.49E-008 (Modified Grain method)
MP (exp database): 294 dec deg C
Subcooled liquid VP: 2.58E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.44E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -5.08 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 190 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 100 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol (Exper. database match) = 1500 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol (Exper. database match) = 50 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.5979e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.98E-019 atm-m3/mole (5.05E-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: 8.284E-017 atm-m3/mole (8.393E-012 Pa-m3/mole)
VP: 2.62E-010 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.08 (exp database)
Log Kaw used: -16.691 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.611
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0862
Biowin2 (Non-Linear Model) : 0.9570
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4462 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3588 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4237
Biowin6 (MITI Non-Linear Model): 0.1139
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2845
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): 3.44E-005 Pa (2.58E-007 mm Hg)
Log Koa (Koawin est ): 11.611
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0872
Octanol/air (Koa) model: 0.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.759
Mackay model : 0.875
Octanol/air (Koa) model: 0.889
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 319.2491 E-12 cm3/molecule-sec
Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.123 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.817 (Junge-Pankow, Mackay avg)
0.889 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 81.36 L/kg (MCI method)
Log Koc: 1.910 (MCI method)
Koc : 0.002006 L/kg (Kow method)
Log Koc: -2.698 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4746 days (HL = 0.003353 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -5.08 (expkow database)
Volatilization from Water:
Henry LC: 4.98E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.822E+015 hours (7.593E+013 days)
Half-Life from Model Lake : 1.988E+016 hours (8.284E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.11e-010 0.804 1000
Water 20.8 208 1000
Soil 79.1 416 1000
Sediment 0.0934 1.87e+003 0
Persistence Time: 451 hr