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CAS Num: 000616-91-1
SMILES : O=C(NC(C(=O)O)CS)C
CHEM : L-Cysteine, N-acetyl-
MOL FOR: C5 H9 N1 O3 S1
MOL WT : 163.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 360.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00145 (Modified Grain method)
MP (exp database): 109.5 deg C
Subcooled liquid VP: 7.36E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00982 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.429e+005
log Kow used: -0.66 (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:
Thiols and Mercaptans-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.72E-013 atm-m3/mole (1.74E-008 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: 9.636E-012 atm-m3/mole (9.763E-007 Pa-m3/mole)
VP: 1.09E-005 mm Hg (source: MPBPVP)
WS: 2.43E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.66 (KowWin est)
Log Kaw used: -11.153 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.493
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9527
Biowin2 (Non-Linear Model) : 0.9825
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1489 (weeks )
Biowin4 (Primary Survey Model) : 4.2033 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5336
Biowin6 (MITI Non-Linear Model): 0.5459
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2355
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): 0.00981 Pa (7.36E-005 mm Hg)
Log Koa (Koawin est ): 10.493
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000306
Octanol/air (Koa) model: 0.00764
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0109
Mackay model : 0.0239
Octanol/air (Koa) model: 0.379
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.9204 E-12 cm3/molecule-sec
Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.337 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0174 (Junge-Pankow, Mackay avg)
0.379 (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 : 0.5822 L/kg (Kow method)
Log Koc: -0.235 (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) = -2.2956 days (HL = 0.005062 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8972)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8972)
log Kow used: -0.66 (estimated)
Volatilization from Water:
Henry LC: 1.72E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.348E+009 hours (1.812E+008 days)
Half-Life from Model Lake : 4.744E+010 hours (1.977E+009 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 3.69e-006 4.68 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr