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CAS Number: 106-61-6

SMILES : O=C(OCC(O)CO)C

CHEM : 1,2,3-PROPANETRIOL, 1-ACETATE

MOL FOR: C5 H10 O4

MOL WT : 134.13

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = -1.24

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

Boiling Pt (deg C): 239.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.19 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00392 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.522 (Mean VP of Antoine & Grain methods)

MP (exp database): -78 deg C

BP (exp database): 129.31 @ 3 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -1.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 4.13E-010 atm-m3/mole (4.19E-005 Pa-m3/mole)

Group Method: 4.88E-014 atm-m3/mole (4.95E-009 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: 6.918E-010 atm-m3/mole (7.010E-005 Pa-m3/mole)

VP: 0.00392 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.24 (KowWin est)

Log Kaw used: -7.773 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.533

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1753

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3629 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1421 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0277

Biowin6 (MITI Non-Linear Model): 0.9799

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0800

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): 0.495 Pa (0.00371 mm Hg)

Log Koa (Koawin est ): 6.533

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

Mackay model : 6.06E-006

Octanol/air (Koa) model: 8.38E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000219

Mackay model : 0.000485

Octanol/air (Koa) model: 6.7E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.4537 E-12 cm3/molecule-sec

Half-Life = 0.650 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.801 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000352 (Junge-Pankow, Mackay avg)

6.7E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 0.2243 L/kg (Kow method)

Log Koc: -0.649 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.208E-001 L/mol-sec

Kb Half-Life at pH 8: 66.387 days

Kb Half-Life at pH 7: 1.818 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

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

Log Biotransformation Half-life (HL) = -3.0440 days (HL = 0.0009037 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8941)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8941)

log Kow used: -1.24 (estimated)

Volatilization from Water:

Henry LC: 4.13E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.642E+006 hours (6.841E+004 days)

Half-Life from Model Lake : 1.791E+007 hours (7.463E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.0143 15.6 1000

Water 33.5 208 1000

Soil 66.4 416 1000

Sediment 0.0593 1.87e+003 0

Persistence Time: 390 hr

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