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CAS Num: 000111-12-6
SMILES : O=C(OC)C#CCCCCC
CHEM : 2-Octynoic acid, methyl ester
MOL FOR: C9 H14 O2
MOL WT : 154.21
------------------------------ 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) = 2.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 205.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.138 (Modified Grain method)
VP (Pa, 25 deg C) : 18.4 (Modified Grain method)
BP (exp database): 217-220 deg C
Subcooled liquid VP: 0.142 mm Hg (25 deg C, Mod-Grain method)
: 18.9 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 433.9
log Kow used: 2.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 453.53 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-004 atm-m3/mole (1.02E+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: 6.453E-005 atm-m3/mole (6.539E+000 Pa-m3/mole)
VP: 0.138 mm Hg (source: MPBPVP)
WS: 434 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.60 (KowWin est)
Log Kaw used: -2.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.984
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9567
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2969 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1233 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7956
Biowin6 (MITI Non-Linear Model): 0.9069
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6350
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): 18.9 Pa (0.142 mm Hg)
Log Koa (Koawin est ): 4.984
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-007
Octanol/air (Koa) model: 2.37E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.72E-006
Mackay model : 1.27E-005
Octanol/air (Koa) model: 1.89E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9586 E-12 cm3/molecule-sec
Half-Life = 0.715 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.580 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):
9.2E-006 (Junge-Pankow, Mackay avg)
1.89E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 117.5 L/kg (MCI method)
Log Koc: 2.070 (MCI method)
Koc : 198.4 L/kg (Kow method)
Log Koc: 2.298 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.042E-001 L/mol-sec
Kb Half-Life at pH 8: 15.910 days
Kb Half-Life at pH 7: 159.104 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.385 (BCF = 24.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2716 days (HL = 0.05351 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.138 (BCF = 13.75)
Log BAF Arnot-Gobas method (upper trophic) = 1.138 (BAF = 13.75)
log Kow used: 2.60 (estimated)
Volatilization from Water:
Henry LC: 0.000101 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.466 hours
Half-Life from Model Lake : 196.5 hours (8.187 days)
Removal In Wastewater Treatment:
Total removal: 8.15 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.20 percent
Total to Air: 4.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.18 17.1 1000
Water 27.3 208 1000
Soil 69.4 416 1000
Sediment 0.151 1.87e+003 0
Persistence Time: 254 hr