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CAS Number: 7274-88-6
SMILES : NCCCCC(N(CL)(H)(H)H)C(=O)O
CHEM : D-Lysine, monohydrochloride
MOL FOR: C6 H15 CL1 N2 O2
MOL WT : 182.65
------------------------------ 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) = -6.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 523.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 310.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.36E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.82E-010 (Modified Grain method)
Subcooled liquid VP: 6.94E-009 mm Hg (25 deg C, Mod-Grain method)
: 9.25E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -6.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.5638e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.33E-020 atm-m3/mole (3.37E-015 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: 1.048E-018 atm-m3/mole (1.062E-013 Pa-m3/mole)
VP: 4.36E-012 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -6.10 (KowWin est)
Log Kaw used: -17.866 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.766
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8871
Biowin2 (Non-Linear Model) : 0.8973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1846 (weeks )
Biowin4 (Primary Survey Model) : 4.0131 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5209
Biowin6 (MITI Non-Linear Model): 0.4940
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7006
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.25E-007 Pa (6.94E-009 mm Hg)
Log Koa (Koawin est ): 11.766
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.24
Octanol/air (Koa) model: 0.143
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 0.92
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.0869 E-12 cm3/molecule-sec
Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.418 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
0.92 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.62 L/kg (MCI method)
Log Koc: 1.270 (MCI method)
Koc : 0.0005471 L/kg (Kow method)
Log Koc: -3.262 (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) = -3.1875 days (HL = 0.0006494 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -6.10 (estimated)
Volatilization from Water:
Henry LC: 3.33E-020 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.376E+016 hours (9.901E+014 days)
Half-Life from Model Lake : 2.592E+017 hours (1.08E+016 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 2.11e-010 4.84 1000
Water 27 360 1000
Soil 72.9 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 670 hr