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CAS Num: 004440-65-7

SMILES : O=CCC=CCC

CHEM : 3-Hexenal

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): 15 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2E+003 (Mean VP of Antoine & Grain methods)

BP (exp database): 42.5 @ 28 mm Hg 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 : 1.85E-004 atm-m3/mole (1.88E+001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.682E-004 atm-m3/mole (3.731E+001 Pa-m3/mole)

VP: 15 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): 1.87E+003 Pa (14 mm Hg)

Log Koa (Koawin est ): 3.701

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.61E-009

Octanol/air (Koa) model: 1.23E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.8E-008

Mackay model : 1.29E-007

Octanol/air (Koa) model: 9.86E-008

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 78.9617 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 86.5617 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.625 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.483 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):

9.33E-008 (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: 0.000185 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.146 hours

Half-Life from Model Lake : 128.3 hours (5.346 days)

Removal In Wastewater Treatment:

Total removal: 10.12 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 8.26 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.658 1.28 1000

Water 45.6 208 1000

Soil 53.6 416 1000

Sediment 0.0892 1.87e+003 0

Persistence Time: 154 hr

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