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CAS Num: 056767-18-1
SMILES : O=CC=CCCC=CC
CHEM : 2,6-Octadienal, (E,E)-
MOL FOR: C8 H12 O1
MOL WT : 124.18
------------------------------ 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) = 2.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 188.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -32.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.631 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 84.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 951.7
log Kow used: 2.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3943.2 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 : 1.53E-004 atm-m3/mole (1.55E+001 Pa-m3/mole)
Group Method: 1.99E-005 atm-m3/mole (2.01E+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: 1.083E-004 atm-m3/mole (1.098E+001 Pa-m3/mole)
VP: 0.631 mm Hg (source: MPBPVP)
WS: 952 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.35 (KowWin est)
Log Kaw used: -2.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.554
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0815
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2454 (weeks )
Biowin4 (Primary Survey Model) : 4.1343 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8781
Biowin6 (MITI Non-Linear Model): 0.9356
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3192
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): 76.7 Pa (0.575 mm Hg)
Log Koa (Koawin est ): 4.554
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.91E-008
Octanol/air (Koa) model: 8.79E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.41E-006
Mackay model : 3.13E-006
Octanol/air (Koa) model: 7.03E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.8876 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 105.0716 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.353 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.222 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.091000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.181999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.101 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.27E-006 (Junge-Pankow, Mackay avg)
7.03E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.78 L/kg (MCI method)
Log Koc: 1.296 (MCI method)
Koc : 99.01 L/kg (Kow method)
Log Koc: 1.996 (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 = 1.218 (BCF = 16.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1636 days (HL = 0.6862 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.349 (BCF = 22.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.349 (BAF = 22.33)
log Kow used: 2.35 (estimated)
Volatilization from Water:
Henry LC: 1.99E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 33.92 hours (1.413 days)
Half-Life from Model Lake : 463.5 hours (19.31 days)
Removal In Wastewater Treatment:
Total removal: 3.79 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.61 percent
Total to Air: 1.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.184 1.18 1000
Water 36.2 360 1000
Soil 63.5 720 1000
Sediment 0.0964 3.24e+003 0
Persistence Time: 361 hr