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CAS Number: 77-94-1


CHEM : 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester

MOL FOR: C18 H32 O7

MOL WT : 360.45

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 3.28

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

Boiling Pt (deg C): 395.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 89.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.48E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 3.31E-005 (Modified Grain method)

MP (exp database): -20 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 27.37

log Kow used: 3.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 48.548 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.50E-009 atm-m3/mole (3.55E-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: 4.297E-009 atm-m3/mole (4.354E-004 Pa-m3/mole)

VP: 2.48E-007 mm Hg (source: MPBPVP)

WS: 27.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.28 (KowWin est)

Log Kaw used: -6.844 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.124

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2398

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5061 (days-weeks )

Biowin4 (Primary Survey Model) : 4.6683 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.2834

Biowin6 (MITI Non-Linear Model): 0.9904

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1114

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): 3.31E-005 Pa (2.48E-007 mm Hg)

Log Koa (Koawin est ): 10.124

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

Mackay model : 0.0907

Octanol/air (Koa) model: 0.00327

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.766

Mackay model : 0.879

Octanol/air (Koa) model: 0.207

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.0423 E-12 cm3/molecule-sec

Half-Life = 0.667 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.001 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.823 (Junge-Pankow, Mackay avg)

0.207 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 769.9 L/kg (MCI method)

Log Koc: 2.886 (MCI method)

Koc : 157.3 L/kg (Kow method)

Log Koc: 2.197 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.145E-002 L/mol-sec

Kb Half-Life at pH 8: 1.918 years

Kb Half-Life at pH 7: 19.183 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.831 (BCF = 67.84 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.9294 days (HL = 0.001176 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.805 (BCF = 6.376)

Log BAF Arnot-Gobas method (upper trophic) = 0.805 (BAF = 6.376)

log Kow used: 3.28 (estimated)

Volatilization from Water:

Henry LC: 3.5E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.176E+005 hours (1.323E+004 days)

Half-Life from Model Lake : 3.465E+006 hours (1.444E+005 days)

Removal In Wastewater Treatment:

Total removal: 8.91 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.76 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 0.168 16 1000

Water 19.1 208 1000

Soil 80.3 416 1000

Sediment 0.383 1.87e+003 0

Persistence Time: 443 hr

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