SMILES : O=C(OC(C=C)CCCCC)CCC
CHEM : Butanoic acid, 1-ethenylhexyl ester
CAS NUM: 016491-54-6
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 235.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0584 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.441
log Kow used: 4.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.6851 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.67E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.801E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.58 (KowWin est)
Log Kaw used: -1.166 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.746
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) : 0.7311
Biowin6 (MITI Non-Linear Model): 0.8640
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3006
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): 7.4 Pa (0.0555 mm Hg)
Log Koa (Koawin est ): 5.746
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.05E-007
Octanol/air (Koa) model: 1.37E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.46E-005
Mackay model : 3.24E-005
Octanol/air (Koa) model: 1.09E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.3454 E-12 cm3/molecule-sec
Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.437 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 2.35E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 791.2
Log Koc: 2.898
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.503E-002 L/mol-sec
Kb Half-Life at pH 8: 1.461 years
Kb Half-Life at pH 7: 14.611 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.829 (BCF = 674.5)
log Kow used: 4.58 (estimated)
Volatilization from Water:
Henry LC: 0.00167 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.855 hours
Half-Life from Model Lake : 139.1 hours (5.798 days)
Removal In Wastewater Treatment:
Total removal: 71.02 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 53.08 percent
Total to Air: 17.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.773 5.29 1000
Water 14.8 360 1000
Soil 77.7 720 1000
Sediment 6.75 3.24e+003 0
Persistence Time: 437 hr