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CAS Num: 012262-03-2
SMILES : O=C(OCCC(C)C)CCCCC=CCCCC
CHEM : Undecenoic acid, 3-methylbutyl ester
MOL FOR: C16 H30 O2
MOL WT : 254.42
------------------------------ 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) = 6.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 306.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00121 (Modified Grain method)
VP (Pa, 25 deg C) : 0.161 (Modified Grain method)
Subcooled liquid VP: 0.00136 mm Hg (25 deg C, Mod-Grain method)
: 0.181 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.06683
log Kow used: 6.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.1499 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.13E-003 atm-m3/mole (6.22E+002 Pa-m3/mole)
Group Method: 3.15E-003 atm-m3/mole (3.19E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.061E-003 atm-m3/mole (6.141E+002 Pa-m3/mole)
VP: 0.00121 mm Hg (source: MPBPVP)
WS: 0.0668 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.47 (KowWin est)
Log Kaw used: -0.601 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.071
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9090
Biowin2 (Non-Linear Model) : 0.9951
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0755 (weeks )
Biowin4 (Primary Survey Model) : 3.9787 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7067
Biowin6 (MITI Non-Linear Model): 0.8188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3725
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): 0.181 Pa (0.00136 mm Hg)
Log Koa (Koawin est ): 7.071
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-005
Octanol/air (Koa) model: 2.89E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000597
Mackay model : 0.00132
Octanol/air (Koa) model: 0.000231
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.5809 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 78.1809 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.819 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.642 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):
0.000959 (Junge-Pankow, Mackay avg)
0.000231 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6597 L/kg (MCI method)
Log Koc: 3.819 (MCI method)
Koc : 2.743E+004 L/kg (Kow method)
Log Koc: 4.438 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec
Kb Half-Life at pH 8: 331.881 days
Kb Half-Life at pH 7: 9.086 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.561 (BCF = 363.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0317 days (HL = 1.076 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.445 (BCF = 278.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.513 (BAF = 325.9)
log Kow used: 6.47 (estimated)
Volatilization from Water:
Henry LC: 0.00315 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.924 hours
Half-Life from Model Lake : 154.7 hours (6.447 days)
Removal In Wastewater Treatment:
Total removal: 93.52 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 91.95 percent
Total to Air: 0.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.234 1.34 1000
Water 16.8 360 1000
Soil 80 720 1000
Sediment 2.94 3.24e+003 0
Persistence Time: 399 hr