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: 27138-31-4

SMILES : O=C(c1ccccc1)OCC(OC(COC(=O)c2ccccc2)C)C

CHEM : Propanol, oxybis-, dibenzoate

MOL FOR: C20 H22 O5

MOL WT : 342.39

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.88

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

Boiling Pt (deg C): 397.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 54.48 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.22E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000696 (Modified Grain method)

VP (exp database): 4.60E-07 mm Hg (6.13E-005 Pa) at 25 deg C

Subcooled liquid VP: 9E-007 mm Hg (25 deg C, exp database VP )

: 0.00012 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 3.373

log Kow used: 3.88 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 15 mg/L (25 deg C)

Exper. Ref: BUTZ,RG ET AL. (1982A)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 17.674 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 5.95E-010 atm-m3/mole (6.03E-005 Pa-m3/mole)

Group Method: 1.65E-011 atm-m3/mole (1.68E-006 Pa-m3/mole)

Exper Database: 1.38E-08 atm-m3/mole (1.40E-003 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 6.972E-007 atm-m3/mole (7.064E-002 Pa-m3/mole)

VP: 5.22E-006 mm Hg (source: MPBPVP)

WS: 3.37 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.88 (KowWin est)

Log Kaw used: -6.249 (exp database)

Log Koa (KOAWIN v1.10 estimate): 10.129

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8417

Biowin2 (Non-Linear Model) : 0.9985

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7583 (weeks )

Biowin4 (Primary Survey Model) : 3.8117 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4629

Biowin6 (MITI Non-Linear Model): 0.3376

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0343

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00012 Pa (9E-007 mm Hg)

Log Koa (Koawin est ): 10.129

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

Mackay model : 0.025

Octanol/air (Koa) model: 0.0033

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.475

Mackay model : 0.667

Octanol/air (Koa) model: 0.209

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.3831 E-12 cm3/molecule-sec

Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.733 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.571 (Junge-Pankow, Mackay avg)

0.209 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2633 L/kg (MCI method)

Log Koc: 3.420 (MCI method)

Koc : 707.1 L/kg (Kow method)

Log Koc: 2.849 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.028E-001 L/mol-sec

Kb Half-Life at pH 8: 78.015 days

Kb Half-Life at pH 7: 2.136 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.224 (BCF = 167.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0101 days (HL = 0.009769 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.826 (BCF = 6.696)

Log BAF Arnot-Gobas method (upper trophic) = 0.826 (BAF = 6.696)

log Kow used: 3.88 (estimated)

Volatilization from Water:

Henry LC: 1.38E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 7.851E+004 hours (3271 days)

Half-Life from Model Lake : 8.566E+005 hours (3.569E+004 days)

Removal In Wastewater Treatment:

Total removal: 24.90 percent

Total biodegradation: 0.28 percent

Total sludge adsorption: 24.62 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 0.183 7.47 1000

Water 18.1 360 1000

Soil 80.2 720 1000

Sediment 1.52 3.24e+003 0

Persistence Time: 670 hr

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