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CAS Number: 4350-09-8

SMILES : O=C(O)C(N)Cc(c(c(n1)ccc2O)c2)c1

CHEM : L-Tryptophan, 5-hydroxy-

MOL FOR: C11 H12 N2 O3

MOL WT : 220.23

------------------------------ 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) = -1.70

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

Boiling Pt (deg C): 467.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 302.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.55E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 3.39E-009 (Modified Grain method)

MP (exp database): 298-300 deg C

Subcooled liquid VP: 2.82E-008 mm Hg (25 deg C, Mod-Grain method)

: 3.76E-006 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 3.15e+004

log Kow used: -1.70 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+004 mg/L (5 deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 32075 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines-acid

Phenols-acid

Phenol Amines -acid

Pyrazoles/Pyrroles -acid

Nicotinoids-acid

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

Bond Method : 2.06E-018 atm-m3/mole (2.09E-013 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: 2.346E-016 atm-m3/mole (2.377E-011 Pa-m3/mole)

VP: 2.55E-011 mm Hg (source: MPBPVP)

WS: 3.15E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.70 (KowWin est)

Log Kaw used: -16.075 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.375

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0397

Biowin2 (Non-Linear Model) : 0.9577

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0831 (weeks )

Biowin4 (Primary Survey Model) : 3.9300 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2621

Biowin6 (MITI Non-Linear Model): 0.0964

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6115

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): 3.76E-006 Pa (2.82E-008 mm Hg)

Log Koa (Koawin est ): 14.375

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

Mackay model : 0.798

Octanol/air (Koa) model: 58.2

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.966

Mackay model : 0.985

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 239.4526 E-12 cm3/molecule-sec

Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.536 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.976 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 411.8 L/kg (MCI method)

Log Koc: 2.615 (MCI method)

Koc : 0.2293 L/kg (Kow method)

Log Koc: -0.640 (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) = -2.1723 days (HL = 0.006725 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8935)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8935)

log Kow used: -1.70 (estimated)

Volatilization from Water:

Henry LC: 2.06E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.218E+014 hours (1.757E+013 days)

Half-Life from Model Lake : 4.601E+015 hours (1.917E+014 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 2.36e-009 1.07 1000

Water 16.9 360 1000

Soil 82.9 720 1000

Sediment 0.283 3.24e+003 0

Persistence Time: 774 hr

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