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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