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CAS Number: 620-67-7

SMILES : CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC

CHEM : Heptanoic acid, 1,2,3-propanetriyl ester

MOL FOR: C24 H44 O6

MOL WT : 428.61

------------------------------ 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) = 7.73

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

Boiling Pt (deg C): 435.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.27E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 4.35E-005 (Modified Grain method)

Subcooled liquid VP: 1.12E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000149 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.000509

log Kow used: 7.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00097022 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.23E-007 atm-m3/mole (1.24E-002 Pa-m3/mole)

Group Method: 9.09E-009 atm-m3/mole (9.21E-004 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: 3.623E-004 atm-m3/mole (3.671E+001 Pa-m3/mole)

VP: 3.27E-007 mm Hg (source: MPBPVP)

WS: 0.000509 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.73 (KowWin est)

Log Kaw used: -5.299 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.029

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3913

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5676 (days-weeks )

Biowin4 (Primary Survey Model) : 4.7234 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.2588

Biowin6 (MITI Non-Linear Model): 0.9914

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4357

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): 0.000149 Pa (1.12E-006 mm Hg)

Log Koa (Koawin est ): 13.029

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

Mackay model : 0.0201

Octanol/air (Koa) model: 2.62

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.42

Mackay model : 0.616

Octanol/air (Koa) model: 0.995

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.1064 E-12 cm3/molecule-sec

Half-Life = 0.410 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.916 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.518 (Junge-Pankow, Mackay avg)

0.995 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.794E+005 L/kg (MCI method)

Log Koc: 5.579 (MCI method)

Koc : 1.174E+005 L/kg (Kow method)

Log Koc: 5.070 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.201E-001 L/mol-sec

Kb Half-Life at pH 8: 25.063 days

Kb Half-Life at pH 7: 250.627 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.170 (BCF = 1479 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4845 days (HL = 0.03277 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.304 (BCF = 2.012)

Log BAF Arnot-Gobas method (upper trophic) = 0.304 (BAF = 2.013)

log Kow used: 7.73 (estimated)

Volatilization from Water:

Henry LC: 9.09E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.333E+005 hours (5556 days)

Half-Life from Model Lake : 1.455E+006 hours (6.062E+004 days)

Removal In Wastewater Treatment:

Total removal: 94.00 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.22 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 0.263 9.83 1000

Water 14 208 1000

Soil 62.9 416 1000

Sediment 22.9 1.87e+003 0

Persistence Time: 512 hr

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