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: 120-55-8

SMILES : O=C(OCCOCCOC(=O)c(cccc1)c1)c(cccc2)c2

CHEM : Ethanol, 2,2 -oxybis-, dibenzoate

MOL FOR: C18 H18 O5

MOL WT : 314.34

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 3.04

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

Boiling Pt (deg C): 387.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 59.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0796 (Modified Grain method)

VP (Pa, 25 deg C) : 10.6 (Modified Grain method)

MP (exp database): 33.5 deg C

BP (exp database): 225 deg C

Subcooled liquid VP: 0.0949 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 25.61

log Kow used: 3.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 68.51 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.38E-010 atm-m3/mole (3.42E-005 Pa-m3/mole)

Group Method: 3.01E-012 atm-m3/mole (3.05E-007 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: 1.286E-003 atm-m3/mole (1.303E+002 Pa-m3/mole)

VP: 0.0796 mm Hg (source: MPBPVP)

WS: 25.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.04 (KowWin est)

Log Kaw used: -7.860 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.900

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8551

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8203 (weeks )

Biowin4 (Primary Survey Model) : 3.8522 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7458

Biowin6 (MITI Non-Linear Model): 0.7605

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5086

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): 12.7 Pa (0.0949 mm Hg)

Log Koa (Koawin est ): 10.900

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

Mackay model : 2.37E-007

Octanol/air (Koa) model: 0.0195

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.56E-006

Mackay model : 1.9E-005

Octanol/air (Koa) model: 0.609

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.9525 E-12 cm3/molecule-sec

Half-Life = 0.564 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.772 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.38E-005 (Junge-Pankow, Mackay avg)

0.609 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1023 L/kg (MCI method)

Log Koc: 3.010 (MCI method)

Koc : 242.6 L/kg (Kow method)

Log Koc: 2.385 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.645E-001 L/mol-sec

Kb Half-Life at pH 8: 48.770 days

Kb Half-Life at pH 7: 1.335 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.673 (BCF = 47.12 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2543 days (HL = 0.005569 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.785 (BCF = 6.089)

Log BAF Arnot-Gobas method (upper trophic) = 0.785 (BAF = 6.089)

log Kow used: 3.04 (estimated)

Volatilization from Water:

Henry LC: 3.01E-012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.449E+008 hours (1.437E+007 days)

Half-Life from Model Lake : 3.762E+009 hours (1.568E+008 days)

Removal In Wastewater Treatment:

Total removal: 6.04 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 5.92 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 5.24e-005 13.5 1000

Water 16.3 360 1000

Soil 83.2 720 1000

Sediment 0.586 3.24e+003 0

Persistence Time: 783 hr

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