This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 021884-26-4
SMILES : CC(C)OC(=O)CCC(=O)C
CHEM : Pentanoic acid, 4-oxo-, 1-methylethyl ester
MOL FOR: C8 H14 O3
MOL WT : 158.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 197.90 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.226 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 30.1 (Mean VP of Antoine & Grain methods)
BP (exp database): 209.3 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.742e+004
log Kow used: 0.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32694 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.76E-007 atm-m3/mole (2.80E-002 Pa-m3/mole)
Group Method: 6.89E-008 atm-m3/mole (6.99E-003 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: 2.701E-006 atm-m3/mole (2.736E-001 Pa-m3/mole)
VP: 0.226 mm Hg (source: MPBPVP)
WS: 1.74E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.71 (KowWin est)
Log Kaw used: -4.948 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.658
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8532
Biowin2 (Non-Linear Model) : 0.9877
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9673 (weeks )
Biowin4 (Primary Survey Model) : 3.8262 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7524
Biowin6 (MITI Non-Linear Model): 0.8865
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2635
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): 27.7 Pa (0.208 mm Hg)
Log Koa (Koawin est ): 5.658
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E-007
Octanol/air (Koa) model: 1.12E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.91E-006
Mackay model : 8.65E-006
Octanol/air (Koa) model: 8.93E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.5314 E-12 cm3/molecule-sec
Half-Life = 1.934 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.204 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.28E-006 (Junge-Pankow, Mackay avg)
8.93E-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 : 28.04 L/kg (Kow method)
Log Koc: 1.448 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.356E-002 L/mol-sec
Kb Half-Life at pH 8: 239.046 days
Kb Half-Life at pH 7: 6.545 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) = -2.0741 days (HL = 0.008432 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.011 (BCF = 1.025)
Log BAF Arnot-Gobas method (upper trophic) = 0.011 (BAF = 1.025)
log Kow used: 0.71 (estimated)
Volatilization from Water:
Henry LC: 6.89E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.069E+004 hours (445.4 days)
Half-Life from Model Lake : 1.167E+005 hours (4863 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 1.05 46.4 1000
Water 33.1 360 1000
Soil 65.8 720 1000
Sediment 0.0745 3.24e+003 0
Persistence Time: 537 hr