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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

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