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: 000131-11-3

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

CHEM : 1,2-Benzenedicarboxylic acid, dimethyl ester

MOL FOR: C10 H10 O4

MOL WT : 194.19

------------------------------ 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) = 1.66

Log Kow (Exper. database match) = 1.60

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

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

Boiling Pt (deg C): 248.83 (Adapted Stein & Brown method)

Melting Pt (deg C): -22.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00462 (Modified Grain method)

VP (Pa, 25 deg C) : 0.616 (Modified Grain method)

MP (exp database): 5.5 deg C

BP (exp database): 283.7 deg C

VP (exp database): 3.08E-03 mm Hg (4.11E-001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 2014

log Kow used: 1.60 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4000 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7459.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.24E-007 atm-m3/mole (2.27E-002 Pa-m3/mole)

Group Method: 6.14E-008 atm-m3/mole (6.23E-003 Pa-m3/mole)

Exper Database: 1.97E-07 atm-m3/mole (2.00E-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: 5.861E-007 atm-m3/mole (5.939E-002 Pa-m3/mole)

VP: 0.00462 mm Hg (source: MPBPVP)

WS: 2.01E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.60 (exp database)

Log Kaw used: -5.094 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.694

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0035

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0505 (weeks )

Biowin4 (Primary Survey Model) : 4.0255 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8556

Biowin6 (MITI Non-Linear Model): 0.9114

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6389

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): 0.411 Pa (0.00308 mm Hg)

Log Koa (Koawin est ): 6.694

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

Mackay model : 7.31E-006

Octanol/air (Koa) model: 1.21E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000264

Mackay model : 0.000584

Octanol/air (Koa) model: 9.71E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 0.5738 E-12 cm3/molecule-sec

Half-Life = 18.642 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000424 (Junge-Pankow, Mackay avg)

9.71E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 31.59 L/kg (MCI method)

Log Koc: 1.500 (MCI method)

Koc : 47.74 L/kg (Kow method)

Log Koc: 1.679 (Kow method)

Experimental Log Koc: 1.6 (database)

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

Total Kb for pH > 8 at 25 deg C : 7.995E-002 L/mol-sec

Kb Half-Life at pH 8: 100.335 days

Kb Half-Life at pH 7: 2.747 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.723 (BCF = 5.281 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9363 days (HL = 0.01158 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.291 (BCF = 1.953)

Log BAF Arnot-Gobas method (upper trophic) = 0.291 (BAF = 1.953)

log Kow used: 1.60 (expkow database)

Volatilization from Water:

Henry LC: 1.97E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 4143 hours (172.6 days)

Half-Life from Model Lake : 4.531E+004 hours (1888 days)

Removal In Wastewater Treatment:

Total removal: 2.02 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.91 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.4 447 1000

Water 27 360 1000

Soil 70.5 720 1000

Sediment 0.085 3.24e+003 0

Persistence Time: 573 hr

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