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CAS Num: 019139-31-2


CHEM : 2-Butenedioic acid (E)-, dihexyl ester

MOL FOR: C16 H28 O4

MOL WT : 284.40

------------------------------ 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) = 6.12

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

Boiling Pt (deg C): 326.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 11.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000485 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0646 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.08899

log Kow used: 6.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.2963 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.36E-006 atm-m3/mole (2.39E-001 Pa-m3/mole)

Group Method: 3.88E-007 atm-m3/mole (3.93E-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: 2.039E-003 atm-m3/mole (2.066E+002 Pa-m3/mole)

VP: 0.000485 mm Hg (source: MPBPVP)

WS: 0.089 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.12 (KowWin est)

Log Kaw used: -4.016 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.136

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1774

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4478 (days-weeks )

Biowin4 (Primary Survey Model) : 4.4335 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0609

Biowin6 (MITI Non-Linear Model): 0.9734

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4980

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): 0.0647 Pa (0.000485 mm Hg)

Log Koa (Koawin est ): 10.136

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

Mackay model : 4.64E-005

Octanol/air (Koa) model: 0.00336

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00167

Mackay model : 0.0037

Octanol/air (Koa) model: 0.212

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.6957 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 22.6267 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 5.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 5.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.00269 (Junge-Pankow, Mackay avg)

0.212 (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 : 1.51E+004 L/kg (Kow method)

Log Koc: 4.179 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.569E-001 L/mol-sec

Kb Half-Life at pH 8: 12.211 days

Kb Half-Life at pH 7: 122.110 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.334 (BCF = 215.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9071 days (HL = 0.1238 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.623 (BCF = 42.02)

Log BAF Arnot-Gobas method (upper trophic) = 1.624 (BAF = 42.06)

log Kow used: 6.12 (estimated)

Volatilization from Water:

Henry LC: 3.88E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2546 hours (106.1 days)

Half-Life from Model Lake : 2.792E+004 hours (1163 days)

Removal In Wastewater Treatment:

Total removal: 92.60 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.83 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 1.43 11.4 1000

Water 26.2 208 1000

Soil 71.7 416 1000

Sediment 0.675 1.87e+003 0

Persistence Time: 299 hr

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