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CAS Num: 000103-23-1


CHEM : Hexanedioic acid, bis(2-ethylhexyl) ester

MOL FOR: C22 H42 O4

MOL WT : 370.58

------------------------------ 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) = 8.12

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

Boiling Pt (deg C): 379.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 8.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.2E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000427 (Modified Grain method)

MP (exp database): -67.8 deg C

BP (exp database): 417 deg C

VP (exp database): 8.50E-07 mm Hg (1.13E-004 Pa) at 20 deg C

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

Water Solubility at 25 deg C (mg/L): 0.0005452

log Kow used: 8.12 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 0.78 mg/L (22 deg C)

Exper. Ref: FELDER,JD ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0012859 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 5.16E-005 atm-m3/mole (5.23E+000 Pa-m3/mole)

Group Method: 2.13E-005 atm-m3/mole (2.16E+000 Pa-m3/mole)

Exper Database: 4.34E-07 atm-m3/mole (4.40E-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: 2.862E-003 atm-m3/mole (2.900E+002 Pa-m3/mole)

VP: 3.2E-006 mm Hg (source: MPBPVP)

WS: 0.000545 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.12 (KowWin est)

Log Kaw used: -4.751 (exp database)

Log Koa (KOAWIN v1.10 estimate): 12.871

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1363

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2573 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3091 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8893

Biowin6 (MITI Non-Linear Model): 0.9316

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2582

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): 0.000113 Pa (8.5E-007 mm Hg)

Log Koa (Koawin est ): 12.871

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

Mackay model : 0.0265

Octanol/air (Koa) model: 1.82

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.489

Mackay model : 0.679

Octanol/air (Koa) model: 0.993

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.3514 E-12 cm3/molecule-sec

Half-Life = 0.422 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.063 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.584 (Junge-Pankow, Mackay avg)

0.993 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.6E+004 L/kg (MCI method)

Log Koc: 4.556 (MCI method)

Koc : 1.929E+005 L/kg (Kow method)

Log Koc: 5.285 (Kow method)

Experimental Log Koc: 4.19 (database)

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

Total Kb for pH > 8 at 25 deg C : 6.832E-002 L/mol-sec

Kb Half-Life at pH 8: 117.423 days

Kb Half-Life at pH 7: 3.215 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.981 (BCF = 957.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5094 days (HL = 0.3095 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.736 (BCF = 5.447)

Log BAF Arnot-Gobas method (upper trophic) = 0.791 (BAF = 6.183)

log Kow used: 8.12 (estimated)

Volatilization from Water:

Henry LC: 4.34E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2599 hours (108.3 days)

Half-Life from Model Lake : 2.851E+004 hours (1188 days)

Removal In Wastewater Treatment:

Total removal: 94.02 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.24 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 1.19 10.1 1000

Water 25 208 1000

Soil 71.7 416 1000

Sediment 2.18 1.87e+003 0

Persistence Time: 311 hr

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