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CAS Number: 68973-20-6
SMILES : O=C(C=CC=CCCCCC)C
CHEM : 3,5-Undecadien-2-one
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 235.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.092 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 59.24
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.446 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 : 1.61E-004 atm-m3/mole (1.63E+001 Pa-m3/mole)
Group Method: 2.81E-005 atm-m3/mole (2.85E+000 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: 3.398E-004 atm-m3/mole (3.443E+001 Pa-m3/mole)
VP: 0.092 mm Hg (source: MPBPVP)
WS: 59.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -2.182 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.732
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7837
Biowin2 (Non-Linear Model) : 0.8848
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1076 (weeks )
Biowin4 (Primary Survey Model) : 3.8547 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5585
Biowin6 (MITI Non-Linear Model): 0.6059
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2228
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): 11.7 Pa (0.0877 mm Hg)
Log Koa (Koawin est ): 5.732
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57E-007
Octanol/air (Koa) model: 1.32E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.27E-006
Mackay model : 2.05E-005
Octanol/air (Koa) model: 1.06E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 133.1930 E-12 cm3/molecule-sec
Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.964 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.215500 E-17 cm3/molecule-sec
Half-Life = 0.081 Days (at 7E11 mol/cm3)
Half-Life = 1.935 Hrs
Fraction sorbed to airborne particulates (phi):
1.49E-005 (Junge-Pankow, Mackay avg)
1.06E-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 : 1214 L/kg (Kow method)
Log Koc: 3.084 (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 = 2.011 (BCF = 102.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0352 days (HL = 0.9221 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.281 (BCF = 191)
Log BAF Arnot-Gobas method (upper trophic) = 2.281 (BAF = 191)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 2.81E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 28.18 hours (1.174 days)
Half-Life from Model Lake : 415.6 hours (17.32 days)
Removal In Wastewater Treatment:
Total removal: 15.44 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.93 percent
Total to Air: 1.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.116 0.966 1000
Water 24.7 360 1000
Soil 74.9 720 1000
Sediment 0.323 3.24e+003 0
Persistence Time: 438 hr