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: 84-61-7

SMILES : O=C(OC(CCCC1)C1)c(c(ccc2)C(=O)OC(CCCC3)C3)c2

CHEM : 1,2-Benzenedicarboxylic acid, dicyclohexyl ester

MOL FOR: C20 H26 O4

MOL WT : 330.43

------------------------------ 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) = 6.20

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

Boiling Pt (deg C): 394.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 61.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.58E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00061 (Modified Grain method)

MP (exp database): 66 deg C

BP (exp database): 218 @ 4.5 mm Hg deg C

VP (exp database): 8.69E-07 mm Hg (1.16E-004 Pa) at 25 deg C

Subcooled liquid VP: 2.21E-006 mm Hg (25 deg C, exp database VP )

: 0.000295 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 0.04098

log Kow used: 6.20 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 4 mg/L (24 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.4027 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.39E-007 atm-m3/mole (7.49E-002 Pa-m3/mole)

Group Method: 6.43E-008 atm-m3/mole (6.52E-003 Pa-m3/mole)

Exper Database: 1.00E-07 atm-m3/mole (1.01E-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: 4.859E-005 atm-m3/mole (4.924E+000 Pa-m3/mole)

VP: 4.58E-006 mm Hg (source: MPBPVP)

WS: 0.041 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.20 (KowWin est)

Log Kaw used: -5.388 (exp database)

Log Koa (KOAWIN v1.10 estimate): 11.588

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9386

Biowin2 (Non-Linear Model) : 0.9985

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7494 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8289 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6716

Biowin6 (MITI Non-Linear Model): 0.6144

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3232

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): 0.000295 Pa (2.21E-006 mm Hg)

Log Koa (Koawin est ): 11.588

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

Mackay model : 0.0102

Octanol/air (Koa) model: 0.0951

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.269

Mackay model : 0.449

Octanol/air (Koa) model: 0.884

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.2718 E-12 cm3/molecule-sec

Half-Life = 0.441 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.288 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.359 (Junge-Pankow, Mackay avg)

0.884 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.332E+004 L/kg (MCI method)

Log Koc: 4.124 (MCI method)

Koc : 1.672E+004 L/kg (Kow method)

Log Koc: 4.223 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.883E-002 L/mol-sec

Kb Half-Life at pH 8: 1.166 years

Kb Half-Life at pH 7: 11.662 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.759 (BCF = 5747 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3736 days (HL = 0.423 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.130 (BCF = 134.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.136 (BAF = 136.9)

log Kow used: 6.20 (estimated)

Volatilization from Water:

Henry LC: 1E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.064E+004 hours (443.5 days)

Half-Life from Model Lake : 1.163E+005 hours (4845 days)

Removal In Wastewater Treatment:

Total removal: 92.84 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.07 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 0.235 10.6 1000

Water 13.4 900 1000

Soil 76.7 1.8e+003 1000

Sediment 9.61 8.1e+003 0

Persistence Time: 1.39e+003 hr

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