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 Num: 000084-74-2

SMILES : O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1

CHEM : 1,2-Benzenedicarboxylic acid, dibutyl ester

MOL FOR: C16 H22 O4

MOL WT : 278.35

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.61

Log Kow (Exper. database match) = 4.50

Exper. Ref: ELLINGTON,JT & FLOYD,TL (1996)

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

Boiling Pt (deg C): 337.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 6.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000228 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0303 (Modified Grain method)

MP (exp database): -35 deg C

BP (exp database): 340 deg C

VP (exp database): 2.01E-05 mm Hg (2.68E-003 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 2.351

log Kow used: 4.50 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 11.2 mg/L (25 deg C)

Exper. Ref: HOWARD,PH ET AL. (1985)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.4114 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.22E-006 atm-m3/mole (1.24E-001 Pa-m3/mole)

Group Method: 4.45E-007 atm-m3/mole (4.51E-002 Pa-m3/mole)

Exper Database: 1.81E-06 atm-m3/mole (1.83E-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: 3.552E-005 atm-m3/mole (3.599E+000 Pa-m3/mole)

VP: 0.000228 mm Hg (source: MPBPVP)

WS: 2.35 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.50 (exp database)

Log Kaw used: -4.131 (exp database)

Log Koa (KOAWIN v1.10 estimate): 8.631

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1803

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4612 (days-weeks )

Biowin4 (Primary Survey Model) : 4.4422 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9017

Biowin6 (MITI Non-Linear Model): 0.9226

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1594

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): 0.00268 Pa (2.01E-005 mm Hg)

Log Koa (Koawin est ): 8.631

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

Mackay model : 0.00112

Octanol/air (Koa) model: 0.000105

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0389

Mackay model : 0.0822

Octanol/air (Koa) model: 0.00833

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.2770 E-12 cm3/molecule-sec

Half-Life = 1.153 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.836 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0605 (Junge-Pankow, Mackay avg)

0.00833 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1157 L/kg (MCI method)

Log Koc: 3.063 (MCI method)

Koc : 1919 L/kg (Kow method)

Log Koc: 3.283 (Kow method)

Experimental Log Koc: 3.14 (database)

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

Total Kb for pH > 8 at 25 deg C : 6.408E-002 L/mol-sec

Kb Half-Life at pH 8: 125.185 days

Kb Half-Life at pH 7: 3.427 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.636 (BCF = 432.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0475 days (HL = 0.08964 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.202 (BCF = 159.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.202 (BAF = 159.4)

log Kow used: 4.50 (expkow database)

Volatilization from Water:

Henry LC: 1.81E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 541.4 hours (22.56 days)

Half-Life from Model Lake : 6046 hours (251.9 days)

Removal In Wastewater Treatment:

Total removal: 56.06 percent

Total biodegradation: 0.52 percent

Total sludge adsorption: 55.49 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.05 27.7 1000

Water 26.4 208 1000

Soil 69.8 416 1000

Sediment 0.726 1.87e+003 0

Persistence Time: 296 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy