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CAS Number: 368-16-1
SMILES : Cc1ncnc1CC(N)C(=O)O
CHEM : L-Histidine, 3-methyl-
MOL FOR: C7 H11 N3 O2
MOL WT : 169.18
------------------------------ 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) = -2.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 437.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 275.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.78E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.37E-007 (Modified Grain method)
Subcooled liquid VP: 1.01E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000135 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.006e+005
log Kow used: -2.67 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2e+005 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0631e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Imidazoles-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.27E-014 atm-m3/mole (9.39E-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: 3.939E-015 atm-m3/mole (3.991E-010 Pa-m3/mole)
VP: 1.78E-009 mm Hg (source: MPBPVP)
WS: 1.01E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.67 (KowWin est)
Log Kaw used: -11.421 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0029
Biowin2 (Non-Linear Model) : 0.9711
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0646 (weeks )
Biowin4 (Primary Survey Model) : 3.8954 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3666
Biowin6 (MITI Non-Linear Model): 0.2132
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4453
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): 0.000135 Pa (1.01E-006 mm Hg)
Log Koa (Koawin est ): 8.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0223
Octanol/air (Koa) model: 0.000138
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.446
Mackay model : 0.641
Octanol/air (Koa) model: 0.0109
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.2139 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.377 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.543 (Junge-Pankow, Mackay avg)
0.0109 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.3 L/kg (MCI method)
Log Koc: 1.090 (MCI method)
Koc : 0.1136 L/kg (Kow method)
Log Koc: -0.944 (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) = -1.9968 days (HL = 0.01007 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.67 (estimated)
Volatilization from Water:
Henry LC: 9.27E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.215E+009 hours (3.423E+008 days)
Half-Life from Model Lake : 8.962E+010 hours (3.734E+009 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 5.26e-006 2.75 1000
Water 29.4 360 1000
Soil 70.5 720 1000
Sediment 0.0691 3.24e+003 0
Persistence Time: 650 hr