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CAS Num: 000109-42-2
SMILES : O=C(OCCCC)CCCCCCCCC=C
CHEM : 10-Undecenoic acid, butyl ester
MOL FOR: C15 H28 O2
MOL WT : 240.39
------------------------------ 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) = 6.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 295.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00205 (Modified Grain method)
VP (Pa, 25 deg C) : 0.274 (Modified Grain method)
Subcooled liquid VP: 0.00249 mm Hg (25 deg C, Mod-Grain method)
: 0.332 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1556
log Kow used: 6.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13612 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.91E-003 atm-m3/mole (3.97E+002 Pa-m3/mole)
Group Method: 2.23E-003 atm-m3/mole (2.26E+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: 4.167E-003 atm-m3/mole (4.222E+002 Pa-m3/mole)
VP: 0.00205 mm Hg (source: MPBPVP)
WS: 0.156 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.13 (KowWin est)
Log Kaw used: -0.796 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.926
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9157
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1065 (weeks )
Biowin4 (Primary Survey Model) : 3.9989 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9033
Biowin6 (MITI Non-Linear Model): 0.9459
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6760
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): 0.332 Pa (0.00249 mm Hg)
Log Koa (Koawin est ): 6.926
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.04E-006
Octanol/air (Koa) model: 2.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000326
Mackay model : 0.000722
Octanol/air (Koa) model: 0.000166
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.8505 E-12 cm3/molecule-sec
Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.142 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000524 (Junge-Pankow, Mackay avg)
0.000166 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4304 L/kg (MCI method)
Log Koc: 3.634 (MCI method)
Koc : 1.779E+004 L/kg (Kow method)
Log Koc: 4.250 (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 = 2.337 (BCF = 217.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1882 days (HL = 0.6483 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.330 (BCF = 213.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.343 (BAF = 220.2)
log Kow used: 6.13 (estimated)
Volatilization from Water:
Henry LC: 0.00223 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.989 hours
Half-Life from Model Lake : 151.7 hours (6.321 days)
Removal In Wastewater Treatment:
Total removal: 92.86 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 90.86 percent
Total to Air: 1.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.842 4.93 1000
Water 16.8 360 1000
Soil 80.3 720 1000
Sediment 2.1 3.24e+003 0
Persistence Time: 394 hr