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CAS Number: 764-59-0
SMILES : O=CCCCC=C
CHEM : 5-HEXENAL
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) = 1.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 130.49 (Adapted Stein & Brown method)
Melting Pt (deg C): -56.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.79 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.31E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4508
log Kow used: 1.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7813.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.57E-004 atm-m3/mole (1.59E+001 Pa-m3/mole)
Group Method: 7.56E-005 atm-m3/mole (7.66E+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: 2.805E-004 atm-m3/mole (2.842E+001 Pa-m3/mole)
VP: 9.79 mm Hg (source: MPBPVP)
WS: 4.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.66 (KowWin est)
Log Kaw used: -2.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.853
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9855
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0046 (weeks )
Biowin4 (Primary Survey Model) : 3.9028 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9984
Biowin6 (MITI Non-Linear Model): 0.9783
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8161
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): 1.21E+003 Pa (9.06 mm Hg)
Log Koa (Koawin est ): 3.853
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.48E-009
Octanol/air (Koa) model: 1.75E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.97E-008
Mackay model : 1.99E-007
Octanol/air (Koa) model: 1.4E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.5508 E-12 cm3/molecule-sec
Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.397 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1.44E-007 (Junge-Pankow, Mackay avg)
1.4E-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 : 41.12 L/kg (Kow method)
Log Koc: 1.614 (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 = 0.764 (BCF = 5.803 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6623 days (HL = 0.2176 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.708 (BCF = 5.1)
Log BAF Arnot-Gobas method (upper trophic) = 0.708 (BAF = 5.1)
log Kow used: 1.66 (estimated)
Volatilization from Water:
Henry LC: 7.56E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.683 hours
Half-Life from Model Lake : 177.8 hours (7.408 days)
Removal In Wastewater Treatment:
Total removal: 5.77 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 percent
Total to Air: 3.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.06 3.96 1000
Water 44.7 360 1000
Soil 54.1 720 1000
Sediment 0.093 3.24e+003 0
Persistence Time: 264 hr