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CAS Number: 70-18-8
SMILES : NC(C(=O)O)CCC(=O)NC(CS)C(=O)NCC(=O)O
CHEM : Glutathione
MOL FOR: C10 H17 N3 O6 S1
MOL WT : 307.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -5.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 643.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 327.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.91E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.19E-011 (Modified Grain method)
MP (exp database): 195 deg C
Subcooled liquid VP: 5.46E-012 mm Hg (25 deg C, Mod-Grain method)
: 7.28E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.927e+005
log Kow used: -5.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Thiols and Mercaptans-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.87E-023 atm-m3/mole (4.93E-018 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: 1.870E-019 atm-m3/mole (1.894E-014 Pa-m3/mole)
VP: 8.91E-014 mm Hg (source: MPBPVP)
WS: 1.93E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.41 (KowWin est)
Log Kaw used: -20.701 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.291
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3207
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1653 (weeks )
Biowin4 (Primary Survey Model) : 4.6296 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5430
Biowin6 (MITI Non-Linear Model): 0.2551
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0234
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): 7.28E-010 Pa (5.46E-012 mm Hg)
Log Koa (Koawin est ): 15.291
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.12E+003
Octanol/air (Koa) model: 480
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 = 126.1477 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.017 Hrs
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 : 13.04 L/kg (MCI method)
Log Koc: 1.115 (MCI method)
Koc : 0.001231 L/kg (Kow method)
Log Koc: -2.910 (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) = -4.2961 days (HL = 5.057e-005 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: -5.41 (estimated)
Volatilization from Water:
Henry LC: 4.87E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.108E+019 hours (8.782E+017 days)
Half-Life from Model Lake : 2.299E+020 hours (9.58E+018 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 1.04e-011 2.03 1000
Water 29.1 360 1000
Soil 70.8 720 1000
Sediment 0.0692 3.24e+003 0
Persistence Time: 652 hr