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 Number: 616-06-8

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

CHEM : DL-Norleucine

MOL FOR: C6 H13 N1 O2

MOL WT : 131.18

------------------------------ 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) = -1.52

Log Kow (Exper. database match) = -1.53

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

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

Boiling Pt (deg C): 415.09 (Adapted Stein & Brown method)

Melting Pt (deg C): 274.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.37E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.83E-007 (Modified Grain method)

MP (exp database): 327 dec deg C

Subcooled liquid VP: 3.56E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000475 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.569e+004

log Kow used: -1.53 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.2e+004 mg/L (25 deg C)

Exper. Ref: SEIDELL,A (1941)

Water Sol (Exper. database match) = 1.18e+004 mg/L (25 deg C)

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

Water Sol (Exper. database match) = 1.14e+004 mg/L (25 deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 16026 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 : 3.49E-009 atm-m3/mole (3.54E-004 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: 1.507E-014 atm-m3/mole (1.527E-009 Pa-m3/mole)

VP: 1.37E-009 mm Hg (source: MPBPVP)

WS: 1.57E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.53 (exp database)

Log Kaw used: -6.846 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.316

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0200

Biowin2 (Non-Linear Model) : 0.9914

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5967 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3564 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6343

Biowin6 (MITI Non-Linear Model): 0.6893

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7150

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): 0.000475 Pa (3.56E-006 mm Hg)

Log Koa (Koawin est ): 5.316

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

Mackay model : 0.00632

Octanol/air (Koa) model: 5.08E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.186

Mackay model : 0.336

Octanol/air (Koa) model: 4.07E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.3059 E-12 cm3/molecule-sec

Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.034 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.261 (Junge-Pankow, Mackay avg)

4.07E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.742 L/kg (MCI method)

Log Koc: 0.942 (MCI method)

Koc : 0.1939 L/kg (Kow method)

Log Koc: -0.712 (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) = -1.3961 days (HL = 0.04017 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8949)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8949)

log Kow used: -1.53 (expkow database)

Volatilization from Water:

Henry LC: 3.49E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.921E+005 hours (8006 days)

Half-Life from Model Lake : 2.096E+006 hours (8.734E+004 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 0.259 6.07 1000

Water 30.8 208 1000

Soil 68.9 416 1000

Sediment 0.0634 1.87e+003 0

Persistence Time: 357 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy