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CAS Num: 000537-55-3
SMILES : c1cc(O)ccc1CC(NC(=O)C)C(=O)O
CHEM : N-Acetyl-L-tyrosine
MOL FOR: C11 H13 N1 O4
MOL WT : 223.23
------------------------------ 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) = 0.62
Log Kow (Exper. database match) = 1.32
Exper. Ref: HUANG,CH ET AL. (1985)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 439.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 184.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.41E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.55E-007 (Modified Grain method)
Subcooled liquid VP: 1.57E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.09E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9383
log Kow used: 1.32 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols-acid
Amides -acid
Phenol Amines -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.06E-017 atm-m3/mole (4.12E-012 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: 1.067E-013 atm-m3/mole (1.082E-008 Pa-m3/mole)
VP: 3.41E-009 mm Hg (source: MPBPVP)
WS: 9.38E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.32 (exp database)
Log Kaw used: -14.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.100
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0946
Biowin2 (Non-Linear Model) : 0.9906
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9978 (weeks )
Biowin4 (Primary Survey Model) : 4.0878 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3470
Biowin6 (MITI Non-Linear Model): 0.2434
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2132
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): 2.09E-005 Pa (1.57E-007 mm Hg)
Log Koa (Koawin est ): 16.100
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.143
Octanol/air (Koa) model: 3.09E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.838
Mackay model : 0.92
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.3516 E-12 cm3/molecule-sec
Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.319 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.879 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 34.7 L/kg (MCI method)
Log Koc: 1.540 (MCI method)
Koc : 10.64 L/kg (Kow method)
Log Koc: 1.027 (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) = -1.8583 days (HL = 0.01386 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.203 (BCF = 1.596)
Log BAF Arnot-Gobas method (upper trophic) = 0.203 (BAF = 1.596)
log Kow used: 1.32 (expkow database)
Volatilization from Water:
Henry LC: 4.06E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.155E+013 hours (8.977E+011 days)
Half-Life from Model Lake : 2.35E+014 hours (9.794E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 6.33e-009 4.64 1000
Water 23.6 360 1000
Soil 76.3 720 1000
Sediment 0.0773 3.24e+003 0
Persistence Time: 701 hr