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CAS Number: 348-67-4

SMILES : O=C(O)C(N)CCSC

CHEM : D-Methionine

MOL FOR: C5 H11 N1 O2 S1

MOL WT : 149.21

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

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) = -2.41

Log Kow (Exper. database match) = -1.87

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 364.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 217.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.84E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.79E-005 (Modified Grain method)

MP (exp database): 213 dec deg C

Subcooled liquid VP: 5.84E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00778 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2.574e+004

log Kow used: -1.87 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3.27e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 5.66e+004 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 49947 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 : 2.11E-011 atm-m3/mole (2.14E-006 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: 4.454E-012 atm-m3/mole (4.513E-007 Pa-m3/mole)

VP: 5.84E-007 mm Hg (source: MPBPVP)

WS: 2.57E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -1.87 (exp database)

Log Kaw used: -9.064 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.194

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9030

Biowin2 (Non-Linear Model) : 0.9336

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2585 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0613 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5313

Biowin6 (MITI Non-Linear Model): 0.4618

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0067

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): 0.00779 Pa (5.84E-005 mm Hg)

Log Koa (Koawin est ): 7.194

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

Mackay model : 0.000385

Octanol/air (Koa) model: 3.84E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0137

Mackay model : 0.0299

Octanol/air (Koa) model: 0.000307

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 51.2984 E-12 cm3/molecule-sec

Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.502 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0218 (Junge-Pankow, Mackay avg)

0.000307 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.742 L/kg (MCI method)

Log Koc: 0.942 (MCI method)

Koc : 0.1258 L/kg (Kow method)

Log Koc: -0.900 (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) = -1.6051 days (HL = 0.02482 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8937)

log Kow used: -1.87 (expkow database)

Volatilization from Water:

Henry LC: 2.11E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.389E+007 hours (1.412E+006 days)

Half-Life from Model Lake : 3.698E+008 hours (1.541E+007 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 0.000712 5 1000

Water 28.6 208 1000

Soil 71.3 416 1000

Sediment 0.059 1.87e+003 0

Persistence Time: 412 hr

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