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CAS Number: 139564-42-4
SMILES : CC(C(C)OC(=O)C)C(=O)OC
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:
Esters
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