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CAS Num: 000098-79-3

SMILES : O=C(O)C(NC(=O)C1)C1

CHEM : L-Proline, 5-oxo-

MOL FOR: C5 H7 N1 O3

MOL WT : 129.12

------------------------------ 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) = -0.72

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

Boiling Pt (deg C): 339.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 123.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.08E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000677 (Modified Grain method)

MP (exp database): 184.7 deg C

Subcooled liquid VP: 0.000236 mm Hg (25 deg C, Mod-Grain method)

: 0.0315 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.799e+005

log Kow used: -0.72 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 4.76e+005 mg/L (13 deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides -acid

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

Bond Method : 2.13E-012 atm-m3/mole (2.16E-007 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: 2.272E-012 atm-m3/mole (2.302E-007 Pa-m3/mole)

VP: 5.08E-006 mm Hg (source: MPBPVP)

WS: 3.8E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.72 (KowWin est)

Log Kaw used: -10.060 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.340

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9689

Biowin2 (Non-Linear Model) : 0.9891

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2242 (weeks )

Biowin4 (Primary Survey Model) : 4.2525 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6877

Biowin6 (MITI Non-Linear Model): 0.7617

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2544

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): 0.0315 Pa (0.000236 mm Hg)

Log Koa (Koawin est ): 9.340

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

Mackay model : 9.53E-005

Octanol/air (Koa) model: 0.000537

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00343

Mackay model : 0.00757

Octanol/air (Koa) model: 0.0412

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.1349 E-12 cm3/molecule-sec

Half-Life = 0.757 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.080 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0055 (Junge-Pankow, Mackay avg)

0.0412 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 0.5394 L/kg (Kow method)

Log Koc: -0.268 (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) = -2.0985 days (HL = 0.007972 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.898)

Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.898)

log Kow used: -0.72 (estimated)

Volatilization from Water:

Henry LC: 2.13E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.123E+008 hours (1.301E+007 days)

Half-Life from Model Lake : 3.407E+009 hours (1.42E+008 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 5.04e-005 18.2 1000

Water 37.7 360 1000

Soil 62.2 720 1000

Sediment 0.0706 3.24e+003 0

Persistence Time: 587 hr

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