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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

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