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CAS Number: 17427-08-6

SMILES : O=CC=CC(O)CC

CHEM : (E)-4-hydroxyhex-2-enal

MOL FOR: C6 H10 O2

MOL WT : 114.15

------------------------------ 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) = 0.05

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 199.01 (Adapted Stein & Brown method)

Melting Pt (deg C): -15.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0783 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 10.4 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 3.118e+005

log Kow used: 0.05 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.9102e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols

Vinyl/Allyl Aldehydes

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.61E-009 atm-m3/mole (3.66E-004 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: 3.772E-008 atm-m3/mole (3.822E-003 Pa-m3/mole)

VP: 0.0783 mm Hg (source: MPBPVP)

WS: 3.12E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.05 (KowWin est)

Log Kaw used: -6.831 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.881

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1366

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1292 (weeks )

Biowin4 (Primary Survey Model) : 4.0091 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9566

Biowin6 (MITI Non-Linear Model): 0.9672

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7249

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): 9.36 Pa (0.0702 mm Hg)

Log Koa (Koawin est ): 6.881

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

Mackay model : 3.21E-007

Octanol/air (Koa) model: 1.87E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.16E-005

Mackay model : 2.56E-005

Octanol/air (Koa) model: 0.000149

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 45.8618 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 48.4458 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.799 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.649 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):

1.86E-005 (Junge-Pankow, Mackay avg)

0.000149 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 2.051 L/kg (Kow method)

Log Koc: 0.312 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3552 days (HL = 0.04414 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.014 (BCF = 0.9685)

Log BAF Arnot-Gobas method (upper trophic) = -0.014 (BAF = 0.9685)

log Kow used: 0.05 (estimated)

Volatilization from Water:

Henry LC: 3.61E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.733E+005 hours (7220 days)

Half-Life from Model Lake : 1.89E+006 hours (7.877E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0751 5.5 1000

Water 38.7 360 1000

Soil 61.2 720 1000

Sediment 0.0723 3.24e+003 0

Persistence Time: 549 hr

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