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CAS Number: 497-30-3
SMILES : Sc(n1)ncc1CC(C(=O)(O))N(H)(C)(C)C
CHEM : Ergothioneine
MOL FOR: C9 H17 N3 O2 S1
MOL WT : 231.31
------------------------------ 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) = -2.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 595.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 257.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.89E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.85E-011 (Modified Grain method)
Subcooled liquid VP: 9.87E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.32E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4808.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.83E-022 atm-m3/mole (2.87E-017 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: 8.796E-020 atm-m3/mole (8.912E-015 Pa-m3/mole)
VP: 2.89E-013 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: -2.04 (KowWin est)
Log Kaw used: -19.937 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.897
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7648
Biowin2 (Non-Linear Model) : 0.7200
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9778 (weeks )
Biowin4 (Primary Survey Model) : 3.8310 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0990
Biowin6 (MITI Non-Linear Model): 0.0569
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0366
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): 1.32E-008 Pa (9.87E-011 mm Hg)
Log Koa (Koawin est ): 17.897
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 228
Octanol/air (Koa) model: 1.94E+005
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 = 70.3687 E-12 cm3/molecule-sec
Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.824 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 : 11.87 L/kg (MCI method)
Log Koc: 1.074 (MCI method)
Koc : 0.2181 L/kg (Kow method)
Log Koc: -0.661 (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) = -1.7261 days (HL = 0.01879 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)
log Kow used: -2.04 (estimated)
Volatilization from Water:
Henry LC: 2.83E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.146E+018 hours (1.311E+017 days)
Half-Life from Model Lake : 3.433E+019 hours (1.43E+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 9.41e-011 3.65 1000
Water 29.6 360 1000
Soil 70.3 720 1000
Sediment 0.069 3.24e+003 0
Persistence Time: 648 hr