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: 482-54-2

SMILES : O=C(O)CN(C(C(N(CC(=O)O)CC(=O)O)CCC1)C1)CC(=O)O

CHEM : Glycine, N,N -1,2-cyclohexanediylbis[N-(carboxymethyl)-

MOL FOR: C14 H22 N2 O8

MOL WT : 346.34

------------------------------ 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) = -2.15

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

Boiling Pt (deg C): 606.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 322.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.26E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 3.02E-012 (Modified Grain method)

Subcooled liquid VP: 5.13E-011 mm Hg (25 deg C, Mod-Grain method)

: 6.84E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3821

log Kow used: -2.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 50278 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 : 1.60E-023 atm-m3/mole (1.62E-018 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: 2.695E-018 atm-m3/mole (2.731E-013 Pa-m3/mole)

VP: 2.26E-014 mm Hg (source: MPBPVP)

WS: 3.82E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.15 (KowWin est)

Log Kaw used: -21.184 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.034

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4629

Biowin2 (Non-Linear Model) : 0.0223

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3826 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3143 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5382

Biowin6 (MITI Non-Linear Model): 0.0990

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8637

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): 6.84E-009 Pa (5.13E-011 mm Hg)

Log Koa (Koawin est ): 19.034

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

Mackay model : 439

Octanol/air (Koa) model: 2.65E+006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 220.3823 E-12 cm3/molecule-sec

Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.582 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 173.8 L/kg (MCI method)

Log Koc: 2.240 (MCI method)

Koc : 0.0146 L/kg (Kow method)

Log Koc: -1.836 (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) = -2.6244 days (HL = 0.002375 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)

log Kow used: -2.15 (estimated)

Volatilization from Water:

Henry LC: 1.6E-023 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.81E+019 hours (2.837E+018 days)

Half-Life from Model Lake : 7.429E+020 hours (3.095E+019 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 2.17e-011 1.16 1000

Water 19.5 208 1000

Soil 80.3 416 1000

Sediment 0.138 1.87e+003 0

Persistence Time: 458 hr

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