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CAS Number: 103-11-7
SMILES : O=C(OCC(CCCC)CC)C=C
CHEM : 2-Propenoic acid, 2-ethylhexyl ester
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 4.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 216.92 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.183 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 24.4 (Mean VP of Antoine & Grain methods)
MP (exp database): -90 deg C
BP (exp database): 213.5 deg C
VP (exp database): 1.78E-01 mm Hg (2.37E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.8
log Kow used: 4.09 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 100 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.593 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.72E-004 atm-m3/mole (6.81E+001 Pa-m3/mole)
Group Method: 6.00E-004 atm-m3/mole (6.08E+001 Pa-m3/mole)
Exper Database: 4.32E-04 atm-m3/mole (4.38E+001 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: 2.641E-003 atm-m3/mole (2.676E+002 Pa-m3/mole)
VP: 0.183 mm Hg (source: MPBPVP)
WS: 16.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.09 (KowWin est)
Log Kaw used: -1.753 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.843
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9424
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2305 (weeks )
Biowin4 (Primary Survey Model) : 4.0799 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7234
Biowin6 (MITI Non-Linear Model): 0.8610
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2746
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): 23.7 Pa (0.178 mm Hg)
Log Koa (Koawin est ): 5.843
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E-007
Octanol/air (Koa) model: 1.71E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.57E-006
Mackay model : 1.01E-005
Octanol/air (Koa) model: 1.37E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.1115 E-12 cm3/molecule-sec
Half-Life = 0.532 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.382 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
7.34E-006 (Junge-Pankow, Mackay avg)
1.37E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 359.5 L/kg (MCI method)
Log Koc: 2.556 (MCI method)
Koc : 1324 L/kg (Kow method)
Log Koc: 3.122 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.330E-002 L/mol-sec
Kb Half-Life at pH 8: 1.651 years
Kb Half-Life at pH 7: 16.512 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.367 (BCF = 232.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7619 days (HL = 0.173 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.846 (BCF = 70.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.846 (BAF = 70.15)
log Kow used: 4.09 (estimated)
Volatilization from Water:
Henry LC: 0.000432 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.225 hours
Half-Life from Model Lake : 149 hours (6.209 days)
Removal In Wastewater Treatment:
Total removal: 43.05 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 32.01 percent
Total to Air: 10.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.04 11.8 1000
Water 20.8 360 1000
Soil 76.8 720 1000
Sediment 0.313 3.24e+003 0
Persistence Time: 364 hr