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CAS Number: 10519-20-7
SMILES : O=C(OCC)C#CCCCCC
CHEM : 2-Octynoic acid, ethyl ester
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0749 (Modified Grain method)
VP (Pa, 25 deg C) : 9.99 (Modified Grain method)
Subcooled liquid VP: 0.0972 mm Hg (25 deg C, Mod-Grain method)
: 13 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 142.5
log Kow used: 3.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 143.68 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-004 atm-m3/mole (1.36E+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: 1.164E-004 atm-m3/mole (1.179E+001 Pa-m3/mole)
VP: 0.0749 mm Hg (source: MPBPVP)
WS: 143 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.10 (KowWin est)
Log Kaw used: -2.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.361
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9501
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2659 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1030 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8033
Biowin6 (MITI Non-Linear Model): 0.9090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6610
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): 13 Pa (0.0972 mm Hg)
Log Koa (Koawin est ): 5.361
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.31E-007
Octanol/air (Koa) model: 5.64E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.36E-006
Mackay model : 1.85E-005
Octanol/air (Koa) model: 4.51E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.4027 E-12 cm3/molecule-sec
Half-Life = 0.652 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.825 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1.34E-005 (Junge-Pankow, Mackay avg)
4.51E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 214.1 L/kg (MCI method)
Log Koc: 2.331 (MCI method)
Koc : 375.2 L/kg (Kow method)
Log Koc: 2.574 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.762E-001 L/mol-sec
Kb Half-Life at pH 8: 16.845 days
Kb Half-Life at pH 7: 168.454 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.709 (BCF = 51.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1324 days (HL = 0.07372 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.395 (BCF = 24.83)
Log BAF Arnot-Gobas method (upper trophic) = 1.395 (BAF = 24.83)
log Kow used: 3.10 (estimated)
Volatilization from Water:
Henry LC: 0.000134 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.991 hours
Half-Life from Model Lake : 185 hours (7.709 days)
Removal In Wastewater Treatment:
Total removal: 12.38 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.28 percent
Total to Air: 5.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.93 15.6 1000
Water 25.6 208 1000
Soil 71.2 416 1000
Sediment 0.208 1.87e+003 0
Persistence Time: 257 hr