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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

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