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CAS Num: 073157-43-4
SMILES : CCCCCC#CC(=O)OCC=C
CHEM : 2-Octynoic acid, 2-propenyl ester
MOL FOR: C11 H16 O2
MOL WT : 180.25
------------------------------ 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) = 3.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 241.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0257 (Modified Grain method)
VP (Pa, 25 deg C) : 3.42 (Modified Grain method)
Subcooled liquid VP: 0.0411 mm Hg (25 deg C, Mod-Grain method)
: 5.48 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 62.13
log Kow used: 3.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 46.252 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-004 atm-m3/mole (1.34E+001 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: 9.811E-005 atm-m3/mole (9.941E+000 Pa-m3/mole)
VP: 0.0257 mm Hg (source: MPBPVP)
WS: 62.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.45 (KowWin est)
Log Kaw used: -2.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.715
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9443
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2394 (weeks )
Biowin4 (Primary Survey Model) : 4.0857 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7857
Biowin6 (MITI Non-Linear Model): 0.8830
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5200
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): 5.48 Pa (0.0411 mm Hg)
Log Koa (Koawin est ): 5.715
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.47E-007
Octanol/air (Koa) model: 1.27E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.98E-005
Mackay model : 4.38E-005
Octanol/air (Koa) model: 1.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.5354 E-12 cm3/molecule-sec
Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.018 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.203000 E-17 cm3/molecule-sec
Half-Life = 0.953 Days (at 7E11 mol/cm3)
Half-Life = 22.863 Hrs
Fraction sorbed to airborne particulates (phi):
3.18E-005 (Junge-Pankow, Mackay avg)
1.02E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 390.2 L/kg (MCI method)
Log Koc: 2.591 (MCI method)
Koc : 585.9 L/kg (Kow method)
Log Koc: 2.768 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.366E+000 L/mol-sec
Kb Half-Life at pH 8: 5.872 days
Kb Half-Life at pH 7: 58.719 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.943 (BCF = 87.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0027 days (HL = 0.09937 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.568 (BCF = 36.98)
Log BAF Arnot-Gobas method (upper trophic) = 1.568 (BAF = 36.98)
log Kow used: 3.45 (estimated)
Volatilization from Water:
Henry LC: 0.000133 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.28 hours
Half-Life from Model Lake : 192 hours (8 days)
Removal In Wastewater Treatment:
Total removal: 17.16 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.42 percent
Total to Air: 5.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.675 4.78 1000
Water 21.8 360 1000
Soil 77.1 720 1000
Sediment 0.351 3.24e+003 0
Persistence Time: 412 hr