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CAS Number: 110-33-8


CHEM : Hexanedioic acid, dihexyl ester

MOL FOR: C18 H34 O4

MOL WT : 314.47

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

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 v1.67 estimate) = 6.30

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

Boiling Pt (deg C): 346.79 (Adapted Stein & Brown method)

Melting Pt (deg C): -6.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000178 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0238 (Modified Grain method)

MP (exp database): -10 deg C

BP (exp database): 344.5 deg C

VP (exp database): 2.88E-06 mm Hg (3.84E-004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 0.04224

log Kow used: 6.30 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 40 mg/L (20 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.054637 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.66E-005 atm-m3/mole (1.68E+000 Pa-m3/mole)

Group Method: 3.70E-006 atm-m3/mole (3.75E-001 Pa-m3/mole)

Exper Database: 4.85E-08 atm-m3/mole (4.91E-003 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: 1.744E-003 atm-m3/mole (1.767E+002 Pa-m3/mole)

VP: 0.000178 mm Hg (source: MPBPVP)

WS: 0.0422 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.30 (KowWin est)

Log Kaw used: -5.703 (exp database)

Log Koa (KOAWIN v1.10 estimate): 12.003

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1631

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3813 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3901 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1567

Biowin6 (MITI Non-Linear Model): 0.9878

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7490

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): 0.000384 Pa (2.88E-006 mm Hg)

Log Koa (Koawin est ): 12.003

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

Mackay model : 0.00781

Octanol/air (Koa) model: 0.247

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.22

Mackay model : 0.385

Octanol/air (Koa) model: 0.952

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.3251 E-12 cm3/molecule-sec

Half-Life = 0.584 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.004 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.302 (Junge-Pankow, Mackay avg)

0.952 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3844 L/kg (MCI method)

Log Koc: 3.585 (MCI method)

Koc : 1.899E+004 L/kg (Kow method)

Log Koc: 4.279 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.063E-001 L/mol-sec

Kb Half-Life at pH 8: 75.431 days

Kb Half-Life at pH 7: 2.065 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.448 (BCF = 280.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0318 days (HL = 0.09294 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.458 (BCF = 28.73)

Log BAF Arnot-Gobas method (upper trophic) = 1.459 (BAF = 28.76)

log Kow used: 6.30 (estimated)

Volatilization from Water:

Henry LC: 4.85E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.141E+004 hours (892 days)

Half-Life from Model Lake : 2.337E+005 hours (9738 days)

Removal In Wastewater Treatment:

Total removal: 93.09 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.31 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 0.794 14 1000

Water 21.5 208 1000

Soil 76.1 416 1000

Sediment 1.51 1.87e+003 0

Persistence Time: 373 hr

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