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: 001321-30-8

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

CHEM : 1-Propene-1,2,3-tricarboxylic acid, monoethyl ester

MOL FOR: C8 H10 O6

MOL WT : 202.17

------------------------------ 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) = 0.63

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

Boiling Pt (deg C): 363.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 129.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.76E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000768 (Modified Grain method)

Subcooled liquid VP: 6.33E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00843 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.049e+004

log Kow used: 0.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 86186 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters-acid

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

Bond Method : 6.70E-015 atm-m3/mole (6.78E-010 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: 5.025E-011 atm-m3/mole (5.092E-006 Pa-m3/mole)

VP: 5.76E-006 mm Hg (source: MPBPVP)

WS: 3.05E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.63 (KowWin est)

Log Kaw used: -12.562 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.192

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9709

Biowin2 (Non-Linear Model) : 0.9959

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.6218 (days-weeks )

Biowin4 (Primary Survey Model) : 4.5562 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9222

Biowin6 (MITI Non-Linear Model): 0.9098

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2804

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): 0.00844 Pa (6.33E-005 mm Hg)

Log Koa (Koawin est ): 13.192

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

Mackay model : 0.000355

Octanol/air (Koa) model: 3.82

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0127

Mackay model : 0.0276

Octanol/air (Koa) model: 0.997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.6365 E-12 cm3/molecule-sec

Half-Life = 0.784 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.412 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):

0.0202 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 11.22 L/kg (MCI method)

Log Koc: 1.050 (MCI method)

Koc : 2.745 L/kg (Kow method)

Log Koc: 0.439 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.967E-001 L/mol-sec

Kb Half-Life at pH 8: 40.783 days

Kb Half-Life at pH 7: 1.117 years

(Total Kb applies only to esters, carbmates, alkyl halides)

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) = -1.4685 days (HL = 0.034 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.062 (BCF = 1.153)

Log BAF Arnot-Gobas method (upper trophic) = 0.062 (BAF = 1.153)

log Kow used: 0.63 (estimated)

Volatilization from Water:

Henry LC: 6.7E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.243E+011 hours (5.177E+009 days)

Half-Life from Model Lake : 1.355E+012 hours (5.648E+010 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 2.23e-007 10.6 1000

Water 27.7 208 1000

Soil 72.3 416 1000

Sediment 0.0595 1.87e+003 0

Persistence Time: 416 hr

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