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CAS Number: 10522-37-9
SMILES : O=C(C=CCCCCCCC)C
CHEM : 3-Undecen-2-one
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ 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) = 3.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 229.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.122 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 16.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 37.98
log Kow used: 3.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.8115 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.24E-004 atm-m3/mole (2.27E+001 Pa-m3/mole)
Group Method: 1.28E-004 atm-m3/mole (1.30E+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: 7.113E-004 atm-m3/mole (7.207E+001 Pa-m3/mole)
VP: 0.122 mm Hg (source: MPBPVP)
WS: 38 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.77 (KowWin est)
Log Kaw used: -2.038 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.808
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) : 0.6389
Biowin6 (MITI Non-Linear Model): 0.7638
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0238
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): 15.3 Pa (0.115 mm Hg)
Log Koa (Koawin est ): 5.808
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-007
Octanol/air (Koa) model: 1.58E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.07E-006
Mackay model : 1.57E-005
Octanol/air (Koa) model: 1.26E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.9791 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 65.8191 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.176 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.950 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.14E-005 (Junge-Pankow, Mackay avg)
1.26E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 301.1 L/kg (MCI method)
Log Koc: 2.479 (MCI method)
Koc : 1607 L/kg (Kow method)
Log Koc: 3.206 (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 = 2.153 (BCF = 142.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1236 days (HL = 0.7523 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.321 (BCF = 209.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.321 (BAF = 209.6)
log Kow used: 3.77 (estimated)
Volatilization from Water:
Henry LC: 0.000128 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.257 hours
Half-Life from Model Lake : 187.9 hours (7.831 days)
Removal In Wastewater Treatment:
Total removal: 25.06 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 20.00 percent
Total to Air: 4.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.515 3.5 1000
Water 22.4 360 1000
Soil 76.8 720 1000
Sediment 0.293 3.24e+003 0
Persistence Time: 405 hr