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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)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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
Phenols-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