BT

The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

CAS Num: 000070-54-2

SMILES : O=C(O)C(N)CCCCN

CHEM : DL-Lysine

MOL FOR: C6 H14 N2 O2

MOL WT : 146.19

------------------------------ 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) = -2.99

Log Kow (Exper. database match) = -3.05

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

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

Boiling Pt (deg C): 445.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 299.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.6E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 6.13E-007 (Modified Grain method)

MP (exp database): 224 deg C

VP (exp database): 5.28E-09 mm Hg (7.04E-007 Pa) at 25 deg C

Subcooled liquid VP: 4.91E-007 mm Hg (25 deg C, exp database VP )

: 6.54E-005 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.7e+005

log Kow used: -3.05 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines-acid

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

Bond Method : 3.59E-013 atm-m3/mole (3.64E-008 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: 3.277E-015 atm-m3/mole (3.321E-010 Pa-m3/mole)

VP: 4.6E-009 mm Hg (source: MPBPVP)

WS: 2.7E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -3.05 (exp database)

Log Kaw used: -10.833 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.783

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0583

Biowin2 (Non-Linear Model) : 0.9780

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2896 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1089 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6720

Biowin6 (MITI Non-Linear Model): 0.6199

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3155

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): 6.55E-005 Pa (4.91E-007 mm Hg)

Log Koa (Koawin est ): 7.783

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

Mackay model : 0.0458

Octanol/air (Koa) model: 1.49E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.623

Mackay model : 0.786

Octanol/air (Koa) model: 0.00119

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 74.0869 E-12 cm3/molecule-sec

Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.732 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.705 (Junge-Pankow, Mackay avg)

0.00119 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.02661 L/kg (Kow method)

Log Koc: -1.575 (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) = -1.7500 days (HL = 0.01778 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: -3.05 (expkow database)

Volatilization from Water:

Henry LC: 3.59E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.972E+009 hours (8.216E+007 days)

Half-Life from Model Lake : 2.151E+010 hours (8.963E+008 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 1.63e-005 3.47 1000

Water 28.1 208 1000

Soil 71.8 416 1000

Sediment 0.0592 1.87e+003 0

Persistence Time: 414 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy