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CAS Number: 42832-47-3
SMILES : O=C(C=C)CCCCCCCC
CHEM : 1-Undecen-3-one
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 222.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.173 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 23.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 32.54
log Kow used: 3.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5889 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.90E-004 atm-m3/mole (1.92E+001 Pa-m3/mole)
Group Method: 1.54E-004 atm-m3/mole (1.56E+001 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: 1.177E-003 atm-m3/mole (1.193E+002 Pa-m3/mole)
VP: 0.173 mm Hg (source: MPBPVP)
WS: 32.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.85 (KowWin est)
Log Kaw used: -2.110 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.960
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7827
Biowin2 (Non-Linear Model) : 0.8818
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1032 (weeks )
Biowin4 (Primary Survey Model) : 3.8518 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6941
Biowin6 (MITI Non-Linear Model): 0.8338
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0083
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): 21.7 Pa (0.163 mm Hg)
Log Koa (Koawin est ): 5.960
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38E-007
Octanol/air (Koa) model: 2.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.99E-006
Mackay model : 1.1E-005
Octanol/air (Koa) model: 1.79E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.9803 E-12 cm3/molecule-sec
Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.567 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
8.01E-006 (Junge-Pankow, Mackay avg)
1.79E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 315.1 L/kg (MCI method)
Log Koc: 2.499 (MCI method)
Koc : 1779 L/kg (Kow method)
Log Koc: 3.250 (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 v3.01):
Log BCF from regression-based method = 2.205 (BCF = 160.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2215 days (HL = 0.6004 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.276 (BCF = 188.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.276 (BAF = 189)
log Kow used: 3.85 (estimated)
Volatilization from Water:
Henry LC: 0.000154 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.256 hours
Half-Life from Model Lake : 177 hours (7.376 days)
Removal In Wastewater Treatment:
Total removal: 28.46 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.77 percent
Total to Air: 5.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.99 6.83 1000
Water 22 360 1000
Soil 76.7 720 1000
Sediment 0.298 3.24e+003 0
Persistence Time: 402 hr