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CAS Number: 80863-62-3

SMILES : CC(C(=O)NC1C(SC1(C)C)(C)C)NC(=O)C(CC(=O)O)N

CHEM : (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl

)amino]propan-2-yl]amino]butanoic acid

MOL FOR: C14 H25 N3 O4 S1

MOL WT : 331.43

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = -0.37

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

Boiling Pt (deg C): 594.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 320.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.77E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 6.35E-012 (Modified Grain method)

Subcooled liquid VP: 1.03E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.37E-008 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 815.8

log Kow used: -0.37 (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

Amides -acid

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

Bond Method : 1.35E-019 atm-m3/mole (1.37E-014 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: 2.550E-017 atm-m3/mole (2.584E-012 Pa-m3/mole)

VP: 4.77E-014 mm Hg (source: MPBPVP)

WS: 816 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.37 (KowWin est)

Log Kaw used: -17.258 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.888

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8687

Biowin2 (Non-Linear Model) : 0.8799

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3231 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9024 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2916

Biowin6 (MITI Non-Linear Model): 0.0315

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.2682

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): 1.37E-008 Pa (1.03E-010 mm Hg)

Log Koa (Koawin est ): 16.888

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

Mackay model : 218

Octanol/air (Koa) model: 1.9E+004

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 = 64.1301 E-12 cm3/molecule-sec

Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.001 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 : 26.53 L/kg (MCI method)

Log Koc: 1.424 (MCI method)

Koc : 0.7553 L/kg (Kow method)

Log Koc: -0.122 (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) = -2.6218 days (HL = 0.002389 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9012)

Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9012)

log Kow used: -0.37 (estimated)

Volatilization from Water:

Henry LC: 1.35E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.895E+015 hours (3.29E+014 days)

Half-Life from Model Lake : 8.613E+016 hours (3.589E+015 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 3.12e-008 4 1000

Water 26.7 900 1000

Soil 73.3 1.8e+003 1000

Sediment 0.0845 8.1e+003 0

Persistence Time: 1.33e+003 hr

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