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CAS Num: 006728-26-3
SMILES : O=CC=CCCC
CHEM : 2-Hexenal, (E)-
MOL FOR: C6 H10 O1
MOL WT : 98.15
------------------------------ 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) = 1.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 4.72 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 629 (Mean VP of Antoine & Grain methods)
BP (exp database): 146.5 deg C
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:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.88E-005 atm-m3/mole (1.00E+001 Pa-m3/mole)
Group Method: 4.55E-005 atm-m3/mole (4.62E+000 Pa-m3/mole)
Exper Database: 4.89E-05 atm-m3/mole (4.95E+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: 1.159E-004 atm-m3/mole (1.174E+001 Pa-m3/mole)
VP: 4.72 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: -2.699 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.279
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): 576 Pa (4.32 mm Hg)
Log Koa (Koawin est ): 4.279
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.21E-009
Octanol/air (Koa) model: 4.67E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.88E-007
Mackay model : 4.17E-007
Octanol/air (Koa) model: 3.73E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.5189 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 41.1029 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.332 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.123 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.02E-007 (Junge-Pankow, Mackay avg)
3.73E-007 (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: 4.89E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 12.87 hours
Half-Life from Model Lake : 223.5 hours (9.313 days)
Removal In Wastewater Treatment:
Total removal: 4.51 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 2.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.56 5.6 1000
Water 40.8 208 1000
Soil 57.6 416 1000
Sediment 0.0798 1.87e+003 0
Persistence Time: 208 hr