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CAS Number: 444-27-9
SMILES : O=C(O)C(NCS1)C1
CHEM : 4-Thiazolidinecarboxylic acid
MOL FOR: C4 H7 N1 O2 S1
MOL WT : 133.17
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -3.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 362.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 276.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.03E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000138 (Modified Grain method)
MP (exp database): 196.5 deg C
Subcooled liquid VP: 6.6E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00879 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.008e+005
log Kow used: -3.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.5715e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.43E-009 atm-m3/mole (5.50E-004 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: 6.000E-013 atm-m3/mole (6.080E-008 Pa-m3/mole)
VP: 1.03E-006 mm Hg (source: MPBPVP)
WS: 3.01E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.04 (KowWin est)
Log Kaw used: -6.654 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.614
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9107
Biowin2 (Non-Linear Model) : 0.9464
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2939 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0845 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5823
Biowin6 (MITI Non-Linear Model): 0.4688
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9996
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): 0.0088 Pa (6.6E-005 mm Hg)
Log Koa (Koawin est ): 3.614
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000341
Octanol/air (Koa) model: 1.01E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0122
Mackay model : 0.0265
Octanol/air (Koa) model: 8.07E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 124.9684 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.027 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0194 (Junge-Pankow, Mackay avg)
8.07E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.41 L/kg (MCI method)
Log Koc: 0.533 (MCI method)
Koc : 0.02695 L/kg (Kow method)
Log Koc: -1.569 (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) = -1.8212 days (HL = 0.0151 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: -3.04 (estimated)
Volatilization from Water:
Henry LC: 5.43E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.244E+005 hours (5185 days)
Half-Life from Model Lake : 1.358E+006 hours (5.656E+004 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 0.127 2.05 1000
Water 34.5 208 1000
Soil 65.3 416 1000
Sediment 0.0641 1.87e+003 0
Persistence Time: 331 hr