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CAS Number: 4207-40-3

SMILES : N(H)(H)(H)(OC(=O)C(NC(=O)C)CCSC)C(=O)NC1C(=O)NC(=O)N1

CHEM : DL-Methionine, N-acetyl-, compd. with (2,5-dioxo-4-imidazolidinyl)ure

a (1:1)

MOL FOR: C11 H19 N5 O6 S1

MOL WT : 349.36

------------------------------ EPI SUMMARY (v4.10) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -4.78

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 850.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.64E-021 (Modified Grain method)

VP (Pa, 25 deg C) : 3.52E-019 (Modified Grain method)

Subcooled liquid VP: 1.35E-017 mm Hg (25 deg C, Mod-Grain method)

: 1.8E-015 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: -4.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 31437 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Imides

Amides

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.68E-034 atm-m3/mole (2.72E-029 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: 1.214E-027 atm-m3/mole (1.230E-022 Pa-m3/mole)

VP: 2.64E-021 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: -4.78 (KowWin est)

Log Kaw used: -31.960 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 27.180

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7914

Biowin2 (Non-Linear Model) : 0.6768

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3729 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5491 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1484

Biowin6 (MITI Non-Linear Model): 0.0032

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4031

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): 1.8E-015 Pa (1.35E-017 mm Hg)

Log Koa (Koawin est ): 27.180

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.67E+009

Octanol/air (Koa) model: 3.72E+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 = 40.4230 E-12 cm3/molecule-sec

Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.175 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

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 : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.009088 L/kg (Kow method)

Log Koc: -2.042 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 7.097E-002 L/mol-sec

Kb Half-Life at pH 8: 113.027 days

Kb Half-Life at pH 7: 3.095 years

(Total Kb applies only to esters, carbmates, alkyl halides)

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) = -6.6456 days (HL = 2.262e-007 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: -4.78 (estimated)

Volatilization from Water:

Henry LC: 2.68E-034 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.083E+030 hours (1.701E+029 days)

Half-Life from Model Lake : 4.455E+031 hours (1.856E+030 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 6.64e-016 6.35 1000

Water 35 900 1000

Soil 64.9 1.8e+003 1000

Sediment 0.0835 8.1e+003 0

Persistence Time: 1.15e+003 hr

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