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CAS Number: 40657-56-5
SMILES : CCCCCC=CCCC(=O)C
CHEM : undec-5-en-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) = 3.48
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): 67
log Kow used: 3.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86.708 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.20E-004 atm-m3/mole (4.26E+001 Pa-m3/mole)
Group Method: 1.65E-004 atm-m3/mole (1.68E+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: 4.032E-004 atm-m3/mole (4.085E+001 Pa-m3/mole)
VP: 0.122 mm Hg (source: MPBPVP)
WS: 67 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.48 (KowWin est)
Log Kaw used: -1.765 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.245
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 ): 5.245
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-007
Octanol/air (Koa) model: 4.32E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.07E-006
Mackay model : 1.57E-005
Octanol/air (Koa) model: 3.45E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.2972 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 73.8972 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.936 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.737 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):
1.14E-005 (Junge-Pankow, Mackay avg)
3.45E-006 (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 : 1111 L/kg (Kow method)
Log Koc: 3.046 (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 = 1.962 (BCF = 91.69 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2123 days (HL = 0.6133 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.153 (BCF = 142.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.153 (BAF = 142.2)
log Kow used: 3.48 (estimated)
Volatilization from Water:
Henry LC: 0.000165 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.927 hours
Half-Life from Model Lake : 173.4 hours (7.226 days)
Removal In Wastewater Treatment:
Total removal: 18.78 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.97 percent
Total to Air: 6.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.221 1.37 1000
Water 22.1 360 1000
Soil 77.4 720 1000
Sediment 0.289 3.24e+003 0
Persistence Time: 395 hr