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: 537-40-6

SMILES : O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC)CCCCCCCC

=CCC=CCCCCC

CHEM :

MOL FOR: C57 H98 O6

MOL WT : 879.41

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

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 22.65

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

Boiling Pt (deg C): 839.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.09E-021 (Modified Grain method)

VP (Pa, 25 deg C) : 6.78E-019 (Modified Grain method)

Subcooled liquid VP: 2.61E-017 mm Hg (25 deg C, Mod-Grain method)

: 3.48E-015 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 9.967e-020

log Kow used: 22.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.7941e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.54E-004 atm-m3/mole (6.62E+001 Pa-m3/mole)

Group Method: 2.68E-007 atm-m3/mole (2.72E-002 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: 1.161E+004 atm-m3/mole (1.176E+009 Pa-m3/mole)

VP: 1E-015 mm Hg (source: MPBPVP)

WS: 9.97E-020 mg/L (source: WSKOWWIN)

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

Log Kow used: 22.65 (KowWin est)

Log Kaw used: -1.573 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 24.223

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1767

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5714 (weeks-months)

Biowin4 (Primary Survey Model) : 4.0730 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0297

Biowin6 (MITI Non-Linear Model): 0.7499

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0992

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): 3.48E-015 Pa (2.61E-017 mm Hg)

Log Koa (Koawin est ): 24.223

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

Mackay model : 8.62E+008

Octanol/air (Koa) model: 4.1E+011

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 = 391.1579 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 436.7579 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 19.688 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 17.632 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 78.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 21.157 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.752 Min (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

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 : 1E+010 L/kg (MCI method)

Log Koc: 14.181 (MCI method)

Koc : 2.1E+013 L/kg (Kow method)

Log Koc: 13.322 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.455E-001 L/mol-sec

Kb Half-Life at pH 8: 55.135 days

Kb Half-Life at pH 7: 1.510 years

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

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) = 3.6380 days (HL = 4345 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: 22.65 (estimated)

Volatilization from Water:

Henry LC: 2.68E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6482 hours (270.1 days)

Half-Life from Model Lake : 7.096E+004 hours (2957 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.0103 0.229 1000

Water 17.8 900 1000

Soil 82.2 1.8e+003 1000

Sediment 4.75e-009 8.1e+003 0

Persistence Time: 1.06e+003 hr

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