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CAS Num: 022418-66-2
SMILES : O=CC(C(CCC=C(C)C)C)=C
CHEM : 6-Octenal, 3,7-dimethyl-2-methylene-
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ 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) = 3.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 217.71 (Adapted Stein & Brown method)
Melting Pt (deg C): -26.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.147 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 19.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 27.56
log Kow used: 3.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 273.68 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 : 4.23E-004 atm-m3/mole (4.29E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.167E-003 atm-m3/mole (1.182E+002 Pa-m3/mole)
VP: 0.147 mm Hg (source: MPBPVP)
WS: 27.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (KowWin est)
Log Kaw used: -1.762 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.702
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9530
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8541 (weeks )
Biowin4 (Primary Survey Model) : 3.8045 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6969
Biowin6 (MITI Non-Linear Model): 0.7978
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3855
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): 18.3 Pa (0.137 mm Hg)
Log Koa (Koawin est ): 5.702
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.64E-007
Octanol/air (Koa) model: 1.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.93E-006
Mackay model : 1.31E-005
Octanol/air (Koa) model: 9.89E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 126.6413 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.014 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.181999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.216 Min
Fraction sorbed to airborne particulates (phi):
9.54E-006 (Junge-Pankow, Mackay avg)
9.89E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.65 L/kg (MCI method)
Log Koc: 1.901 (MCI method)
Koc : 750.2 L/kg (Kow method)
Log Koc: 2.875 (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 = 2.268 (BCF = 185.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3834 days (HL = 2.418 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.682 (BCF = 481.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.684 (BAF = 482.5)
log Kow used: 3.94 (estimated)
Volatilization from Water:
Henry LC: 0.000423 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.101 hours
Half-Life from Model Lake : 141.9 hours (5.914 days)
Removal In Wastewater Treatment:
Total removal: 37.40 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 25.43 percent
Total to Air: 11.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.162 0.485 1000
Water 30.5 360 1000
Soil 69.2 720 1000
Sediment 0.154 3.24e+003 0
Persistence Time: 257 hr