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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

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