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CAS Number: 17417-00-4

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

CHEM : BUTYRIC ACID, 2-HYDROXY-3-METHYL-, METHYL ESTER

MOL FOR: C6 H12 O3

MOL WT : 132.16

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 0.23

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

Boiling Pt (deg C): 174.62 (Adapted Stein & Brown method)

Melting Pt (deg C): -27.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.331 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 44.2 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1.839e+005

log Kow used: 0.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.3609e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.40E-005 atm-m3/mole (6.48E+000 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: 3.130E-007 atm-m3/mole (3.171E-002 Pa-m3/mole)

VP: 0.331 mm Hg (source: MPBPVP)

WS: 1.84E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.23 (KowWin est)

Log Kaw used: -2.582 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.812

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0175

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2073 (weeks )

Biowin4 (Primary Survey Model) : 4.0155 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7237

Biowin6 (MITI Non-Linear Model): 0.8828

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5703

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): 39.3 Pa (0.295 mm Hg)

Log Koa (Koawin est ): 2.812

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

Mackay model : 7.63E-008

Octanol/air (Koa) model: 1.59E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.75E-006

Mackay model : 6.1E-006

Octanol/air (Koa) model: 1.27E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.6674 E-12 cm3/molecule-sec

Half-Life = 1.887 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.647 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.43E-006 (Junge-Pankow, Mackay avg)

1.27E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.312 L/kg (MCI method)

Log Koc: 0.118 (MCI method)

Koc : 3.761 L/kg (Kow method)

Log Koc: 0.575 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec

Kb Half-Life at pH 8: 638.399 years

Kb Half-Life at pH 7: 6383.988 years

(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) = -2.2731 days (HL = 0.005332 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.9259)

Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.9259)

log Kow used: 0.23 (estimated)

Volatilization from Water:

Henry LC: 6.4E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 11.69 hours

Half-Life from Model Lake : 223.9 hours (9.33 days)

Removal In Wastewater Treatment:

Total removal: 5.08 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.71 percent

Total to Air: 3.28 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 7.35 45.3 1000

Water 46.4 360 1000

Soil 46.2 720 1000

Sediment 0.0874 3.24e+003 0

Persistence Time: 273 hr

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