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CAS Number: 24817-92-3

SMILES : O=C(C(CC(=O)OCCCCCC)(CC(=O)OCCCCCC)OC(=O)C)OCCCCCC

CHEM : 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, trihexyl ester

MOL FOR: C26 H46 O8

MOL WT : 486.65

------------------------------ 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) = 7.23

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

Boiling Pt (deg C): 480.37 (Adapted Stein & Brown method)

Melting Pt (deg C): 159.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.62E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 4.83E-007 (Modified Grain method)

Subcooled liquid VP: 8.58E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.14E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0005805

log Kow used: 7.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0017688 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.07E-009 atm-m3/mole (2.10E-004 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.993E-006 atm-m3/mole (4.046E-001 Pa-m3/mole)

VP: 3.62E-009 mm Hg (source: MPBPVP)

WS: 0.00058 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.23 (KowWin est)

Log Kaw used: -7.072 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.302

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3539

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3675 (days-weeks )

Biowin4 (Primary Survey Model) : 4.7152 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.5486

Biowin6 (MITI Non-Linear Model): 0.9976

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3596

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): 1.14E-005 Pa (8.58E-008 mm Hg)

Log Koa (Koawin est ): 14.302

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

Mackay model : 0.262

Octanol/air (Koa) model: 49.2

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.905

Mackay model : 0.955

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.9345 E-12 cm3/molecule-sec

Half-Life = 0.466 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.596 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.93 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.211E+006 L/kg (MCI method)

Log Koc: 6.507 (MCI method)

Koc : 6.209E+004 L/kg (Kow method)

Log Koc: 4.793 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.755E-002 L/mol-sec

Kb Half-Life at pH 8: 139.394 days

Kb Half-Life at pH 7: 3.816 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.414 (BCF = 2592 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.4087 days (HL = 0.003902 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.536 (BCF = 3.432)

Log BAF Arnot-Gobas method (upper trophic) = 0.536 (BAF = 3.434)

log Kow used: 7.23 (estimated)

Volatilization from Water:

Henry LC: 2.07E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.24E+005 hours (2.6E+004 days)

Half-Life from Model Lake : 6.807E+006 hours (2.836E+005 days)

Removal In Wastewater Treatment:

Total removal: 93.92 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.14 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 0.227 11.2 1000

Water 5.98 208 1000

Soil 41.1 416 1000

Sediment 52.7 1.87e+003 0

Persistence Time: 762 hr

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