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CAS Number: 556-02-5

SMILES : O=C(O)C(N)Cc(ccc(O)c1)c1

CHEM : D-Tyrosine

MOL FOR: C9 H11 N1 O3

MOL WT : 181.19

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = -1.76

Log Kow (Exper. database match) = -2.26

Exper. Ref: HANSCH,C ET AL. (1995)

Log Kow (Exper. database match) = -2.04

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 384.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 248.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.85E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 2.47E-007 (Modified Grain method)

MP (exp database): 325 dec deg C

Subcooled liquid VP: 4.54E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000605 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 9.71e+004

log Kow used: -2.04 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 479 mg/L (25 deg C)

Exper. Ref: SEIDELL,A (1941)

Water Sol (Exper. database match) = 450 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol (Exper. database match) = 400 mg/L (20 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 94372 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines-acid


Phenol Amines -acid

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

Bond Method : 1.25E-014 atm-m3/mole (1.27E-009 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: 4.542E-015 atm-m3/mole (4.602E-010 Pa-m3/mole)

VP: 1.85E-009 mm Hg (source: MPBPVP)

WS: 9.71E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.04 (exp database)

Log Kaw used: -12.292 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.252

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0583

Biowin2 (Non-Linear Model) : 0.9753

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1693 (weeks )

Biowin4 (Primary Survey Model) : 3.9863 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3783

Biowin6 (MITI Non-Linear Model): 0.2478

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): 0.000605 Pa (4.54E-006 mm Hg)

Log Koa (Koawin est ): 10.252

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

Mackay model : 0.00496

Octanol/air (Koa) model: 0.00439

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.152

Mackay model : 0.284

Octanol/air (Koa) model: 0.26

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 80.0557 E-12 cm3/molecule-sec

Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.603 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.218 (Junge-Pankow, Mackay avg)

0.26 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 69.42 L/kg (MCI method)

Log Koc: 1.841 (MCI method)

Koc : 0.1487 L/kg (Kow method)

Log Koc: -0.828 (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) = -2.0263 days (HL = 0.009413 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)

log Kow used: -2.04 (expkow database)

Volatilization from Water:

Henry LC: 1.25E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.305E+010 hours (2.627E+009 days)

Half-Life from Model Lake : 6.878E+011 hours (2.866E+010 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 9.23e-007 3.21 1000

Water 20.6 360 1000

Soil 79.3 720 1000

Sediment 0.0958 3.24e+003 0

Persistence Time: 732 hr

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