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: 543-24-8

SMILES : O=C(NCC(=O)O)C

CHEM : Glycine, N-acetyl-

MOL FOR: C4 H7 N1 O3

MOL WT : 117.11

------------------------------ 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) = -1.02

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

Boiling Pt (deg C): 312.93 (Adapted Stein & Brown method)

Melting Pt (deg C): 110.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.19E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00158 (Modified Grain method)

MP (exp database): 206 deg C

Subcooled liquid VP: 0.00098 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 7.68e+005

log Kow used: -1.02 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 2.63e+004 mg/L (15 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 v1.11):

Class(es) found:

Amides -acid

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

Bond Method : 3.64E-012 atm-m3/mole (3.69E-007 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: 2.388E-012 atm-m3/mole (2.419E-007 Pa-m3/mole)

VP: 1.19E-005 mm Hg (source: MPBPVP)

WS: 7.68E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.02 (KowWin est)

Log Kaw used: -9.827 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.807

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9746

Biowin2 (Non-Linear Model) : 0.9908

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2508 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2698 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7214

Biowin6 (MITI Non-Linear Model): 0.8340

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4014

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): 0.131 Pa (0.00098 mm Hg)

Log Koa (Koawin est ): 8.807

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

Mackay model : 2.3E-005

Octanol/air (Koa) model: 0.000157

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000829

Mackay model : 0.00183

Octanol/air (Koa) model: 0.0124

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.9941 E-12 cm3/molecule-sec

Half-Life = 1.189 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.271 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00133 (Junge-Pankow, Mackay avg)

0.0124 (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 : 0.3681 L/kg (Kow method)

Log Koc: -0.434 (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) = -2.0973 days (HL = 0.007993 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8955)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8955)

log Kow used: -1.02 (estimated)

Volatilization from Water:

Henry LC: 3.64E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.741E+008 hours (7.253E+006 days)

Half-Life from Model Lake : 1.899E+009 hours (7.912E+007 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 0.000128 28.5 1000

Water 33.5 208 1000

Soil 66.5 416 1000

Sediment 0.0592 1.87e+003 0

Persistence Time: 391 hr

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