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CAS Number: 2100-19-8
SMILES : CC=CCCC=O
CHEM : hex-4-enal
MOL FOR: C6 H10 O1
MOL WT : 98.15
------------------------------ 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) = 1.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 139.17 (Adapted Stein & Brown method)
Melting Pt (deg C): -55.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 880 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5261
log Kow used: 1.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16706 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.85E-004 atm-m3/mole (1.88E+001 Pa-m3/mole)
Group Method: 5.23E-005 atm-m3/mole (5.30E+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: 1.620E-004 atm-m3/mole (1.642E+001 Pa-m3/mole)
VP: 6.6 mm Hg (source: MPBPVP)
WS: 5.26E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.58 (KowWin est)
Log Kaw used: -2.121 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.701
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0939
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3029 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1718 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9432
Biowin6 (MITI Non-Linear Model): 0.9668
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4663
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): 809 Pa (6.07 mm Hg)
Log Koa (Koawin est ): 3.701
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.71E-009
Octanol/air (Koa) model: 1.23E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.34E-007
Mackay model : 2.97E-007
Octanol/air (Koa) model: 9.86E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 81.8002 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 89.4002 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.569 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.436 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):
2.15E-007 (Junge-Pankow, Mackay avg)
9.86E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.956 L/kg (MCI method)
Log Koc: 0.775 (MCI method)
Koc : 37.13 L/kg (Kow method)
Log Koc: 1.570 (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 = 0.712 (BCF = 5.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5303 days (HL = 0.2949 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.659 (BCF = 4.562)
Log BAF Arnot-Gobas method (upper trophic) = 0.659 (BAF = 4.562)
log Kow used: 1.58 (estimated)
Volatilization from Water:
Henry LC: 5.23E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.1 hours
Half-Life from Model Lake : 215.1 hours (8.962 days)
Removal In Wastewater Treatment:
Total removal: 4.67 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 2.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.388 1.26 1000
Water 41.3 208 1000
Soil 58.2 416 1000
Sediment 0.0808 1.87e+003 0
Persistence Time: 203 hr