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: 003130-87-8

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

CHEM : DL-Asparagine

MOL FOR: C4 H8 N2 O3

MOL WT : 132.12

------------------------------ 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) = -4.99

Log Kow (Exper. database match) = -3.82

Exper. Ref: CHMELIK,J ET AL. (1991)

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

Boiling Pt (deg C): 376.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 278.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.7E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 2.26E-005 (Modified Grain method)

MP (exp database): 234-235 deg C

Subcooled liquid VP: 3.03E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00404 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.877e+004

log Kow used: -3.82 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.94e+004 mg/L (25 deg C)

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

Water Sol (Exper. database match) = 1.76e+004 mg/L (20 deg C)

Exper. Ref: BEILSTEIN

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

Amides -acid

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

Bond Method : 2.27E-016 atm-m3/mole (2.30E-011 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: 4.297E-013 atm-m3/mole (4.354E-008 Pa-m3/mole)

VP: 1.7E-007 mm Hg (source: MPBPVP)

WS: 6.88E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -3.82 (exp database)

Log Kaw used: -14.032 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.212

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1213

Biowin2 (Non-Linear Model) : 0.9962

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2420 (weeks )

Biowin4 (Primary Survey Model) : 4.2914 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6589

Biowin6 (MITI Non-Linear Model): 0.6851

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4924

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): 0.00404 Pa (3.03E-005 mm Hg)

Log Koa (Koawin est ): 10.212

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

Mackay model : 0.000743

Octanol/air (Koa) model: 0.004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0261

Mackay model : 0.0561

Octanol/air (Koa) model: 0.242

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 77.1545 E-12 cm3/molecule-sec

Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.664 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0411 (Junge-Pankow, Mackay avg)

0.242 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 0.0104 L/kg (Kow method)

Log Koc: -1.983 (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) = -3.0251 days (HL = 0.0009438 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: -3.82 (expkow database)

Volatilization from Water:

Henry LC: 2.27E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.965E+012 hours (1.235E+011 days)

Half-Life from Model Lake : 3.234E+013 hours (1.348E+012 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 5.36e-009 3.33 1000

Water 37.7 360 1000

Soil 62.2 720 1000

Sediment 0.0706 3.24e+003 0

Persistence Time: 587 hr

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