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CAS Num: 060066-88-8
SMILES : O=CC(=CCCC(=CCCC(C=C)=C)C)C
CHEM : 2,6,11-Dodecatrienal, 2,6-dimethyl-10-methylene-
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 5.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 295.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00249 (Modified Grain method)
VP (Pa, 25 deg C) : 0.332 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4912
log Kow used: 5.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7366 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.28E-004 atm-m3/mole (8.39E+001 Pa-m3/mole)
Group Method: 7.73E-005 atm-m3/mole (7.84E+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: 1.456E-003 atm-m3/mole (1.476E+002 Pa-m3/mole)
VP: 0.00249 mm Hg (source: MPBPVP)
WS: 0.491 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.68 (KowWin est)
Log Kaw used: -1.470 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.150
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9282
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7390 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7294 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7158
Biowin6 (MITI Non-Linear Model): 0.7155
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3888
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): 0.332 Pa (0.00249 mm Hg)
Log Koa (Koawin est ): 7.150
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.04E-006
Octanol/air (Koa) model: 3.47E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000326
Mackay model : 0.000722
Octanol/air (Koa) model: 0.000277
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 243.1913 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.528 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.583000 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.203 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000524 (Junge-Pankow, Mackay avg)
0.000277 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 901.1 L/kg (MCI method)
Log Koc: 2.955 (MCI method)
Koc : 6880 L/kg (Kow method)
Log Koc: 3.838 (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 = 3.417 (BCF = 2615 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1754 days (HL = 14.98 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.644 (BCF = 4401)
Log BAF Arnot-Gobas method (upper trophic) = 4.293 (BAF = 1.965e+004)
log Kow used: 5.68 (estimated)
Volatilization from Water:
Henry LC: 7.73E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.7 hours
Half-Life from Model Lake : 262.4 hours (10.94 days)
Removal In Wastewater Treatment:
Total removal: 90.21 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 89.28 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0248 0.384 1000
Water 15.1 900 1000
Soil 84.1 1.8e+003 1000
Sediment 0.738 8.1e+003 0
Persistence Time: 959 hr