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CAS Number: 139564-42-4


CHEM : methyl 3-acetyloxy-2-methylbutanoate

MOL FOR: C8 H14 O4

MOL WT : 174.20

------------------------------ 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) = 1.24

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

Boiling Pt (deg C): 161.60 (Adapted Stein & Brown method)

Melting Pt (deg C): -93.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.33 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 311 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 5128

log Kow used: 1.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 19936 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 9.77E-007 atm-m3/mole (9.90E-002 Pa-m3/mole)

Group Method: 3.15E-007 atm-m3/mole (3.19E-002 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: 1.041E-004 atm-m3/mole (1.055E+001 Pa-m3/mole)

VP: 2.33 mm Hg (source: MPBPVP)

WS: 5.13E+003 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: -4.399 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.639

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0130

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0946 (weeks )

Biowin4 (Primary Survey Model) : 4.0543 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7817

Biowin6 (MITI Non-Linear Model): 0.9061

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5298

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): 283 Pa (2.12 mm Hg)

Log Koa (Koawin est ): 5.639

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

Mackay model : 1.06E-008

Octanol/air (Koa) model: 1.07E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.83E-007

Mackay model : 8.49E-007

Octanol/air (Koa) model: 8.55E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.1520 E-12 cm3/molecule-sec

Half-Life = 2.076 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.913 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.16E-007 (Junge-Pankow, Mackay avg)

8.55E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 30.19 L/kg (Kow method)

Log Koc: 1.480 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.840E-003 L/mol-sec

Kb Half-Life at pH 8: 7.734 years

Kb Half-Life at pH 7: 77.339 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.485 (BCF = 3.056 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.5258 days (HL = 0.00298 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.096 (BCF = 1.248)

Log BAF Arnot-Gobas method (upper trophic) = 0.096 (BAF = 1.248)

log Kow used: 1.24 (estimated)

Volatilization from Water:

Henry LC: 3.15E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2455 hours (102.3 days)

Half-Life from Model Lake : 2.689E+004 hours (1120 days)

Removal In Wastewater Treatment:

Total removal: 1.93 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.42 49.8 1000

Water 36.1 360 1000

Soil 61.4 720 1000

Sediment 0.0813 3.24e+003 0

Persistence Time: 449 hr

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