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CAS Num: 000077-89-4

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

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

MOL FOR: C14 H22 O8

MOL WT : 318.33

------------------------------ 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) = 1.34

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

Boiling Pt (deg C): 341.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 27.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000204 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0272 (Modified Grain method)

BP (exp database): 228.5 @ 100 mm Hg deg C

Subcooled liquid VP: 0.000215 mm Hg (25 deg C, Mod-Grain method)

: 0.0287 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 688.2

log Kow used: 1.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3217.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.91E-011 atm-m3/mole (7.00E-006 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: 1.242E-007 atm-m3/mole (1.258E-002 Pa-m3/mole)

VP: 0.000204 mm Hg (source: MPBPVP)

WS: 688 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.34 (KowWin est)

Log Kaw used: -8.549 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.889

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1088

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8444 (weeks )

Biowin4 (Primary Survey Model) : 4.1509 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.4564

Biowin6 (MITI Non-Linear Model): 0.9968

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0009

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): 0.0287 Pa (0.000215 mm Hg)

Log Koa (Koawin est ): 9.889

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

Mackay model : 0.000105

Octanol/air (Koa) model: 0.0019

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00377

Mackay model : 0.0083

Octanol/air (Koa) model: 0.132

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.7395 E-12 cm3/molecule-sec

Half-Life = 1.864 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.363 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00603 (Junge-Pankow, Mackay avg)

0.132 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2393 L/kg (MCI method)

Log Koc: 3.379 (MCI method)

Koc : 34.29 L/kg (Kow method)

Log Koc: 1.535 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.959E-002 L/mol-sec

Kb Half-Life at pH 8: 134.616 days

Kb Half-Life at pH 7: 3.686 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.551 (BCF = 3.554 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -4.1809 days (HL = 6.593e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.123 (BCF = 1.326)

Log BAF Arnot-Gobas method (upper trophic) = 0.123 (BAF = 1.326)

log Kow used: 1.34 (estimated)

Volatilization from Water:

Henry LC: 6.91E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.512E+007 hours (6.299E+005 days)

Half-Life from Model Lake : 1.649E+008 hours (6.872E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.93 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 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 0.0012 44.7 1000

Water 15.9 360 1000

Soil 82.9 720 1000

Sediment 1.23 3.24e+003 0

Persistence Time: 790 hr

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