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CAS Number: 41547-29-9
SMILES : CCC=CCCCC=O
CHEM : (E)-oct-5-enal
MOL FOR: C8 H14 O1
MOL WT : 126.20
------------------------------ 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) = 2.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 182.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.86 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 115 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 612.7
log Kow used: 2.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1811.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.27E-004 atm-m3/mole (3.31E+001 Pa-m3/mole)
Group Method: 1.25E-004 atm-m3/mole (1.27E+001 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: 2.331E-004 atm-m3/mole (2.362E+001 Pa-m3/mole)
VP: 0.86 mm Hg (source: MPBPVP)
WS: 613 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.57 (KowWin est)
Log Kaw used: -1.874 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.444
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0805
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2409 (weeks )
Biowin4 (Primary Survey Model) : 4.1314 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9585
Biowin6 (MITI Non-Linear Model): 0.9683
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5183
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): 104 Pa (0.782 mm Hg)
Log Koa (Koawin est ): 4.444
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.88E-008
Octanol/air (Koa) model: 6.82E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.04E-006
Mackay model : 2.3E-006
Octanol/air (Koa) model: 5.46E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.7521 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 92.3521 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.390 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.67E-006 (Junge-Pankow, Mackay avg)
5.46E-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 : 131 L/kg (Kow method)
Log Koc: 2.117 (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 = 1.360 (BCF = 22.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2520 days (HL = 0.5598 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.524 (BCF = 33.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.524 (BAF = 33.41)
log Kow used: 2.57 (estimated)
Volatilization from Water:
Henry LC: 0.000125 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.408 hours
Half-Life from Model Lake : 164.1 hours (6.838 days)
Removal In Wastewater Treatment:
Total removal: 9.02 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.08 percent
Total to Air: 5.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.353 1.25 1000
Water 38 360 1000
Soil 61.5 720 1000
Sediment 0.101 3.24e+003 0
Persistence Time: 270 hr