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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:


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

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