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: 142-16-5


CHEM : 2-Butenedioic acid (Z)-, bis(2-ethylhexyl) ester

MOL FOR: C20 H36 O4

MOL WT : 340.51

------------------------------ 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) = 7.94

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

Boiling Pt (deg C): 359.58 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00195 (Modified Grain method)

VP (Pa, 25 deg C) : 0.26 (Modified Grain method)

MP (exp database): -10 deg C

BP (exp database): 300 deg C

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

Water Solubility at 25 deg C (mg/L): 0.001167

log Kow used: 7.94 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 100 mg/L ( deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.030997 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 7.32E-006 atm-m3/mole (7.41E-001 Pa-m3/mole)

Group Method: 2.23E-006 atm-m3/mole (2.26E-001 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: 7.487E-001 atm-m3/mole (7.586E+004 Pa-m3/mole)

VP: 0.00195 mm Hg (source: MPBPVP)

WS: 0.00117 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.94 (KowWin est)

Log Kaw used: -3.524 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.464

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1507

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3238 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3525 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7934

Biowin6 (MITI Non-Linear Model): 0.8603

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0072

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): 0.26 Pa (0.00195 mm Hg)

Log Koa (Koawin est ): 11.464

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

Mackay model : 1.15E-005

Octanol/air (Koa) model: 0.0714

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000417

Mackay model : 0.000922

Octanol/air (Koa) model: 0.851

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.7220 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 29.6530 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 4.469 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 4.328 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.000669 (Junge-Pankow, Mackay avg)

0.851 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.084E+004 L/kg (MCI method)

Log Koc: 4.035 (MCI method)

Koc : 1.534E+005 L/kg (Kow method)

Log Koc: 5.186 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.220E-001 L/mol-sec

Kb Half-Life at pH 8: 19.009 days

Kb Half-Life at pH 7: 190.087 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.066 (BCF = 1164 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3847 days (HL = 0.4124 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.991 (BCF = 9.787)

Log BAF Arnot-Gobas method (upper trophic) = 1.082 (BAF = 12.07)

log Kow used: 7.94 (estimated)

Volatilization from Water:

Henry LC: 2.23E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 486.4 hours (20.27 days)

Half-Life from Model Lake : 5460 hours (227.5 days)

Removal In Wastewater Treatment:

Total removal: 94.01 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.23 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 1.27 8.69 1000

Water 27 208 1000

Soil 70.7 416 1000

Sediment 1.03 1.87e+003 0

Persistence Time: 286 hr

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