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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