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: 004023-65-8

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

CHEM : 1-Propene-1,2,3-tricarboxylic acid, (E)-

MOL FOR: C6 H6 O6

MOL WT : 174.11

------------------------------ 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) = -0.14

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

Boiling Pt (deg C): 384.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 158.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.35E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000111 (Modified Grain method)

Subcooled liquid VP: 1.93E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00258 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.938e+005

log Kow used: -0.14 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 3.33e+005 mg/L (15 deg C)

Exper. Ref: BEILSTEIN

Water Sol (Exper. database match) = 4e+005 mg/L (25 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:

Neutral Organics-acid

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

Bond Method : 1.58E-017 atm-m3/mole (1.60E-012 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: 9.871E-013 atm-m3/mole (1.000E-007 Pa-m3/mole)

VP: 8.35E-007 mm Hg (source: MPBPVP)

WS: 1.94E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.14 (KowWin est)

Log Kaw used: -15.190 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.050

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8827

Biowin2 (Non-Linear Model) : 0.9217

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.9082 (days )

Biowin4 (Primary Survey Model) : 4.7532 (hours )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7933

Biowin6 (MITI Non-Linear Model): 0.7959

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3489

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): 0.00257 Pa (1.93E-005 mm Hg)

Log Koa (Koawin est ): 15.050

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

Mackay model : 0.00117

Octanol/air (Koa) model: 275

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0404

Mackay model : 0.0853

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.9058 E-12 cm3/molecule-sec

Half-Life = 0.829 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.945 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

0.0629 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 63.95 L/kg (MCI method)

Log Koc: 1.806 (MCI method)

Koc : 1.198 L/kg (Kow method)

Log Koc: 0.078 (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) = -0.7639 days (HL = 0.1722 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.018 (BCF = 0.96)

Log BAF Arnot-Gobas method (upper trophic) = -0.018 (BAF = 0.96)

log Kow used: -0.14 (estimated)

Volatilization from Water:

Henry LC: 1.58E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.89E+013 hours (2.037E+012 days)

Half-Life from Model Lake : 5.334E+014 hours (2.223E+013 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 1.77e-009 10.9 1000

Water 22.1 55.9 1000

Soil 77.9 112 1000

Sediment 0.0505 503 0

Persistence Time: 128 hr

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