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CAS Number: 4189-01-9
SMILES : CCCCCCCC=CCC(=O)O
CHEM : undec-3-enoic acid
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 4.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000644 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0859 (Modified Grain method)
Subcooled liquid VP: 0.00208 mm Hg (25 deg C, Mod-Grain method)
: 0.277 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 28.17
log Kow used: 4.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 76.89 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.17E-006 atm-m3/mole (6.25E-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: 5.543E-006 atm-m3/mole (5.617E-001 Pa-m3/mole)
VP: 0.000644 mm Hg (source: MPBPVP)
WS: 28.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.29 (KowWin est)
Log Kaw used: -3.598 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.888
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8409
Biowin2 (Non-Linear Model) : 0.9468
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4549 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2365 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7038
Biowin6 (MITI Non-Linear Model): 0.8058
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6604
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): 0.277 Pa (0.00208 mm Hg)
Log Koa (Koawin est ): 7.888
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E-005
Octanol/air (Koa) model: 1.9E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000391
Mackay model : 0.000865
Octanol/air (Koa) model: 0.00152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.7376 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 73.3376 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.952 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.750 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000628 (Junge-Pankow, Mackay avg)
0.00152 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 175.2 L/kg (MCI method)
Log Koc: 2.244 (MCI method)
Koc : 337.8 L/kg (Kow method)
Log Koc: 2.529 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3359 days (HL = 2.167 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.797 (BCF = 626.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.799 (BAF = 629.4)
log Kow used: 4.29 (estimated)
Volatilization from Water:
Henry LC: 6.17E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 130.2 hours (5.425 days)
Half-Life from Model Lake : 1534 hours (63.92 days)
Removal In Wastewater Treatment:
Total removal: 44.86 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 44.24 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.244 1.37 1000
Water 28.8 208 1000
Soil 70.7 416 1000
Sediment 0.205 1.87e+003 0
Persistence Time: 272 hr