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CAS Num: 016491-54-6
SMILES : O=C(OC(C=C)CCCCC)CCC
CHEM : Butanoic acid, 1-ethenylhexyl ester
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 4.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 7.78 (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 v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.67E-003 atm-m3/mole (1.70E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.801E-003 atm-m3/mole (2.838E+002 Pa-m3/mole)
VP: 0.0584 mm Hg (source: MPBPVP)
WS: 5.44 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
1.09E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 655.2 L/kg (MCI method)
Log Koc: 2.816 (MCI method)
Koc : 2471 L/kg (Kow method)
Log Koc: 3.393 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.691 (BCF = 490.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6228 days (HL = 0.2384 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.996 (BCF = 99.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.996 (BAF = 99.08)
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: 1.931 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 1.33 5.29 1000
Water 21.4 360 1000
Soil 76.8 720 1000
Sediment 0.526 3.24e+003 0
Persistence Time: 309 hr