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: 688-84-6
SMILES : O=C(OCC(CCCC)CC)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, 2-ethylhexyl ester
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 4.64
Log Kow (Exper. database match) = 4.54
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 230.58 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0758 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 10.1 (Mean VP of Antoine & Grain methods)
BP (exp database): 110 @ 14 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.922
log Kow used: 4.54 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.63 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-003 atm-m3/mole (1.07E+002 Pa-m3/mole)
Group Method: 3.79E-003 atm-m3/mole (3.84E+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: 3.340E-003 atm-m3/mole (3.384E+002 Pa-m3/mole)
VP: 0.0758 mm Hg (source: MPBPVP)
WS: 5.92 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.54 (exp database)
Log Kaw used: -1.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.907
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9357
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1995 (weeks )
Biowin4 (Primary Survey Model) : 4.0597 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6759
Biowin6 (MITI Non-Linear Model): 0.8038
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2685
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): 9.55 Pa (0.0716 mm Hg)
Log Koa (Koawin est ): 5.907
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.14E-007
Octanol/air (Koa) model: 1.98E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.14E-005
Mackay model : 2.51E-005
Octanol/air (Koa) model: 1.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.0325 E-12 cm3/molecule-sec
Half-Life = 0.368 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.421 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1.82E-005 (Junge-Pankow, Mackay avg)
1.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 562.3 L/kg (MCI method)
Log Koc: 2.750 (MCI method)
Koc : 2348 L/kg (Kow method)
Log Koc: 3.371 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.752E-003 L/mol-sec
Kb Half-Life at pH 8: 12.537 years
Kb Half-Life at pH 7: 125.369 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.662 (BCF = 459.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5140 days (HL = 0.3062 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.099 (BCF = 125.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.099 (BAF = 125.7)
log Kow used: 4.54 (expkow database)
Volatilization from Water:
Henry LC: 0.00379 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.655 hours
Half-Life from Model Lake : 136.1 hours (5.672 days)
Removal In Wastewater Treatment:
Total removal: 77.44 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 46.95 percent
Total to Air: 30.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.46 6.47 1000
Water 27.8 360 1000
Soil 69.1 720 1000
Sediment 0.601 3.24e+003 0
Persistence Time: 229 hr