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CAS Num: 003796-70-1
SMILES : O=C(CCC=C(CCC=C(C)C)C)C
CHEM : 5,9-Undecadien-2-one, 6,10-dimethyl-, (E)-
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ 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) = 4.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 260.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0251 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.35 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.867
log Kow used: 4.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 50.447 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.08E-004 atm-m3/mole (9.20E+001 Pa-m3/mole)
Group Method: 7.92E-005 atm-m3/mole (8.02E+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: 7.238E-004 atm-m3/mole (7.334E+001 Pa-m3/mole)
VP: 0.0251 mm Hg (source: MPBPVP)
WS: 8.87 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.36 (KowWin est)
Log Kaw used: -1.430 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.790
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6619
Biowin2 (Non-Linear Model) : 0.4493
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7473 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5452 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4635
Biowin6 (MITI Non-Linear Model): 0.4018
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0828
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.36 Pa (0.0252 mm Hg)
Log Koa (Koawin est ): 5.790
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.93E-007
Octanol/air (Koa) model: 1.51E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.22E-005
Mackay model : 7.14E-005
Octanol/air (Koa) model: 1.21E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 181.1119 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.709 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.18E-005 (Junge-Pankow, Mackay avg)
1.21E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 740.5 L/kg (MCI method)
Log Koc: 2.870 (MCI method)
Koc : 3407 L/kg (Kow method)
Log Koc: 3.532 (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 = 2.543 (BCF = 348.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3990 days (HL = 2.506 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.860 (BCF = 723.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.863 (BAF = 728.9)
log Kow used: 4.36 (estimated)
Volatilization from Water:
Henry LC: 7.92E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 11.73 hours
Half-Life from Model Lake : 244.8 hours (10.2 days)
Removal In Wastewater Treatment:
Total removal: 49.91 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 47.48 percent
Total to Air: 1.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0174 0.261 1000
Water 15.3 900 1000
Soil 84.1 1.8e+003 1000
Sediment 0.625 8.1e+003 0
Persistence Time: 945 hr