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CAS Num: 010522-18-6
SMILES : COC(=O)C#CCCCCCCCC
CHEM : 2-Undecynoic acid, methyl ester
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 4.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 260.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00759 (Modified Grain method)
VP (Pa, 25 deg C) : 1.01 (Modified Grain method)
Subcooled liquid VP: 0.0157 mm Hg (25 deg C, Mod-Grain method)
: 2.09 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 15.05
log Kow used: 4.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.136 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.36E-004 atm-m3/mole (2.39E+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: 1.303E-004 atm-m3/mole (1.320E+001 Pa-m3/mole)
VP: 0.00759 mm Hg (source: MPBPVP)
WS: 15.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.08 (KowWin est)
Log Kaw used: -2.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.096
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9367
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2039 (weeks )
Biowin4 (Primary Survey Model) : 4.0626 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8186
Biowin6 (MITI Non-Linear Model): 0.9130
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7130
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): 2.09 Pa (0.0157 mm Hg)
Log Koa (Koawin est ): 6.096
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.43E-006
Octanol/air (Koa) model: 3.06E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.18E-005
Mackay model : 0.000115
Octanol/air (Koa) model: 2.45E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.1978 E-12 cm3/molecule-sec
Half-Life = 0.557 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.686 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):
8.32E-005 (Junge-Pankow, Mackay avg)
2.45E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 711 L/kg (MCI method)
Log Koc: 2.852 (MCI method)
Koc : 1307 L/kg (Kow method)
Log Koc: 3.116 (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 = 0.983 (BCF = 9.618 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8541 days (HL = 0.1399 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.759 (BCF = 57.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.759 (BAF = 57.41)
log Kow used: 4.08 (estimated)
Volatilization from Water:
Henry LC: 0.000236 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.905 hours
Half-Life from Model Lake : 171 hours (7.125 days)
Removal In Wastewater Treatment:
Total removal: 39.27 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 32.27 percent
Total to Air: 6.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.76 13.4 1000
Water 19.8 360 1000
Soil 77.9 720 1000
Sediment 0.521 3.24e+003 0
Persistence Time: 413 hr