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CAS Num: 000084-66-2

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

CHEM : 1,2-Benzenedicarboxylic acid, diethyl ester

MOL FOR: C12 H14 O4

MOL WT : 222.24

------------------------------ 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) = 2.65

Log Kow (Exper. database match) = 2.42

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

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

Boiling Pt (deg C): 282.13 (Adapted Stein & Brown method)

Melting Pt (deg C): -1.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00254 (Modified Grain method)

VP (Pa, 25 deg C) : 0.339 (Modified Grain method)

MP (exp database): -40.5 deg C

BP (exp database): 295 deg C

VP (exp database): 2.10E-03 mm Hg (2.80E-001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 287.2

log Kow used: 2.42 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1080 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 719.88 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.94E-007 atm-m3/mole (3.99E-002 Pa-m3/mole)

Group Method: 1.12E-007 atm-m3/mole (1.13E-002 Pa-m3/mole)

Exper Database: 6.10E-07 atm-m3/mole (6.18E-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: 2.586E-006 atm-m3/mole (2.620E-001 Pa-m3/mole)

VP: 0.00254 mm Hg (source: MPBPVP)

WS: 287 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.42 (exp database)

Log Kaw used: -4.603 (exp database)

Log Koa (KOAWIN v1.10 estimate): 7.023

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9901

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9885 (weeks )

Biowin4 (Primary Survey Model) : 3.9850 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8710

Biowin6 (MITI Non-Linear Model): 0.9153

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6909

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): 0.28 Pa (0.0021 mm Hg)

Log Koa (Koawin est ): 7.023

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

Mackay model : 1.07E-005

Octanol/air (Koa) model: 2.59E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000387

Mackay model : 0.000856

Octanol/air (Koa) model: 0.000207

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.4658 E-12 cm3/molecule-sec

Half-Life = 3.086 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 37.034 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000622 (Junge-Pankow, Mackay avg)

0.000207 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 104.9 L/kg (MCI method)

Log Koc: 2.021 (MCI method)

Koc : 135.7 L/kg (Kow method)

Log Koc: 2.132 (Kow method)

Experimental Log Koc: 1.84 (database)

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

Total Kb for pH > 8 at 25 deg C : 7.551E-002 L/mol-sec

Kb Half-Life at pH 8: 106.231 days

Kb Half-Life at pH 7: 2.908 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.264 (BCF = 18.35 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7079 days (HL = 0.01959 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.770 (BCF = 5.889)

Log BAF Arnot-Gobas method (upper trophic) = 0.770 (BAF = 5.889)

log Kow used: 2.42 (expkow database)

Volatilization from Water:

Henry LC: 6.1E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1432 hours (59.68 days)

Half-Life from Model Lake : 1.575E+004 hours (656.3 days)

Removal In Wastewater Treatment:

Total removal: 2.92 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.79 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.77 74.1 1000

Water 25.4 360 1000

Soil 71.7 720 1000

Sediment 0.153 3.24e+003 0

Persistence Time: 508 hr

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