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 Number: 20279-40-7
SMILES : O=C(OCC(C)C)CCC(=O)O
CHEM : Butanedioic acid, mono(2-methylpropyl) ester
MOL FOR: C8 H14 O4
MOL WT : 174.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 273.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00361 (Modified Grain method)
VP (Pa, 25 deg C) : 0.482 (Modified Grain method)
Subcooled liquid VP: 0.00802 mm Hg (25 deg C, Mod-Grain method)
: 1.07 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7366
log Kow used: 1.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29152 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.05E-009 atm-m3/mole (4.10E-004 Pa-m3/mole)
Group Method: 5.23E-010 atm-m3/mole (5.30E-005 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: 1.123E-007 atm-m3/mole (1.138E-002 Pa-m3/mole)
VP: 0.00361 mm Hg (source: MPBPVP)
WS: 7.37E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.52 (KowWin est)
Log Kaw used: -6.781 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.301
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9115
Biowin2 (Non-Linear Model) : 0.9948
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3190 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2109 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8172
Biowin6 (MITI Non-Linear Model): 0.9093
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9477
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): 1.07 Pa (0.00802 mm Hg)
Log Koa (Koawin est ): 8.301
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E-006
Octanol/air (Koa) model: 4.91E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000101
Mackay model : 0.000224
Octanol/air (Koa) model: 0.00391
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.2966 E-12 cm3/molecule-sec
Half-Life = 1.699 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.384 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000163 (Junge-Pankow, Mackay avg)
0.00391 (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 : 8.529 L/kg (Kow method)
Log Koc: 0.931 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.812E-002 L/mol-sec
Kb Half-Life at pH 8: 166.718 days
Kb Half-Life at pH 7: 4.564 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) = -1.5258 days (HL = 0.0298 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.408 (BCF = 2.561)
Log BAF Arnot-Gobas method (upper trophic) = 0.408 (BAF = 2.561)
log Kow used: 1.52 (estimated)
Volatilization from Water:
Henry LC: 5.23E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.478E+006 hours (6.156E+004 days)
Half-Life from Model Lake : 1.612E+007 hours (6.716E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 0.0172 40.8 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0593 1.87e+003 0
Persistence Time: 413 hr