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CAS Num: 000102-76-1

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

CHEM : 1,2,3-Propanetriol, triacetate

MOL FOR: C9 H14 O6

MOL WT : 218.21

------------------------------ 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) = 0.36

Log Kow (Exper. database match) = 0.25

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 238.15 (Adapted Stein & Brown method)

Melting Pt (deg C): -37.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00524 (Modified Grain method)

VP (Pa, 25 deg C) : 0.699 (Modified Grain method)

MP (exp database): 078 deg C

BP (exp database): 259 deg C

VP (exp database): 2.48E-03 mm Hg (3.31E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.00829 mm Hg (25 deg C, exp database VP )

: 1.11 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 2.152e+004

log Kow used: 0.25 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 5.8e+004 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 56100 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.75E-009 atm-m3/mole (1.77E-004 Pa-m3/mole)

Group Method: 5.11E-011 atm-m3/mole (5.18E-006 Pa-m3/mole)

Exper Database: 1.23E-08 atm-m3/mole (1.25E-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: 6.991E-008 atm-m3/mole (7.084E-003 Pa-m3/mole)

VP: 0.00524 mm Hg (source: MPBPVP)

WS: 2.15E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.25 (exp database)

Log Kaw used: -6.299 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.549

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1662

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1376 (weeks )

Biowin4 (Primary Survey Model) : 4.2198 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1436

Biowin6 (MITI Non-Linear Model): 0.9877

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9991

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): 1.11 Pa (0.00829 mm Hg)

Log Koa (Koawin est ): 6.549

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

Mackay model : 2.71E-006

Octanol/air (Koa) model: 8.69E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.8E-005

Mackay model : 0.000217

Octanol/air (Koa) model: 6.95E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.4987 E-12 cm3/molecule-sec

Half-Life = 1.259 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.102 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000158 (Junge-Pankow, Mackay avg)

6.95E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 40.73 L/kg (MCI method)

Log Koc: 1.610 (MCI method)

Koc : 8.554 L/kg (Kow method)

Log Koc: 0.932 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.172E-001 L/mol-sec

Kb Half-Life at pH 8: 12.997 days

Kb Half-Life at pH 7: 129.965 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.7089 days (HL = 0.0001955 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.927)

Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.927)

log Kow used: 0.25 (expkow database)

Volatilization from Water:

Henry LC: 1.23E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 7.032E+004 hours (2930 days)

Half-Life from Model Lake : 7.672E+005 hours (3.197E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.214 30.2 1000

Water 23.6 360 1000

Soil 76.1 720 1000

Sediment 0.083 3.24e+003 0

Persistence Time: 670 hr

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