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CAS Num: 000060-01-5


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

MOL FOR: C15 H26 O6

MOL WT : 302.37

------------------------------ 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) = 3.31

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

Boiling Pt (deg C): 330.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00131 (Modified Grain method)

VP (Pa, 25 deg C) : 0.175 (Modified Grain method)

MP (exp database): -75 deg C

BP (exp database): 307.5 deg C

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

Water Solubility at 25 deg C (mg/L): 17.74

log Kow used: 3.31 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 133 mg/L (37 deg C)

Exper. Ref: FUNASAKI,N ET AL. (1976)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 46.614 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 9.59E-009 atm-m3/mole (9.71E-004 Pa-m3/mole)

Group Method: 4.06E-010 atm-m3/mole (4.11E-005 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: 2.938E-005 atm-m3/mole (2.977E+000 Pa-m3/mole)

VP: 0.00131 mm Hg (source: MPBPVP)

WS: 17.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.31 (KowWin est)

Log Kaw used: -6.407 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.717

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1261

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9516 (weeks )

Biowin4 (Primary Survey Model) : 4.0984 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1897

Biowin6 (MITI Non-Linear Model): 0.9893

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1550

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): 0.175 Pa (0.00131 mm Hg)

Log Koa (Koawin est ): 9.717

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

Mackay model : 1.72E-005

Octanol/air (Koa) model: 0.00128

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00062

Mackay model : 0.00137

Octanol/air (Koa) model: 0.0928

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.3890 E-12 cm3/molecule-sec

Half-Life = 0.799 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.586 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000996 (Junge-Pankow, Mackay avg)

0.0928 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1711 L/kg (MCI method)

Log Koc: 3.233 (MCI method)

Koc : 421.5 L/kg (Kow method)

Log Koc: 2.625 (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 = 1.851 (BCF = 70.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.8393 days (HL = 0.001448 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.806 (BCF = 6.403)

Log BAF Arnot-Gobas method (upper trophic) = 0.806 (BAF = 6.403)

log Kow used: 3.31 (estimated)

Volatilization from Water:

Henry LC: 4.06E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.508E+006 hours (1.045E+005 days)

Half-Life from Model Lake : 2.736E+007 hours (1.14E+006 days)

Removal In Wastewater Treatment:

Total removal: 9.38 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.23 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 0.007 19.2 1000

Water 16.1 360 1000

Soil 83 720 1000

Sediment 0.913 3.24e+003 0

Persistence Time: 785 hr

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