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CAS Num: 056134-05-5

SMILES : O=CC(C=C)(CC=C(C)C)C

CHEM : 4-Hexenal, 2-ethenyl-2,5-dimethyl-

MOL FOR: C10 H16 O1

MOL WT : 152.24

------------------------------ 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) = 3.36

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

Boiling Pt (deg C): 195.70 (Adapted Stein & Brown method)

Melting Pt (deg C): -23.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.447 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 59.6 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 100.9

log Kow used: 3.36 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 771.19 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 : 5.06E-004 atm-m3/mole (5.13E+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: 8.874E-004 atm-m3/mole (8.992E+001 Pa-m3/mole)

VP: 0.447 mm Hg (source: MPBPVP)

WS: 101 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.36 (KowWin est)

Log Kaw used: -1.684 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.044

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7758

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6729 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6713 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8136

Biowin6 (MITI Non-Linear Model): 0.8671

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1176

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 54.4 Pa (0.408 mm Hg)

Log Koa (Koawin est ): 5.044

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

Mackay model : 5.51E-008

Octanol/air (Koa) model: 2.72E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.99E-006

Mackay model : 4.41E-006

Octanol/air (Koa) model: 2.17E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 138.4049 E-12 cm3/molecule-sec

Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.927 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.222 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.2E-006 (Junge-Pankow, Mackay avg)

2.17E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 41.82 L/kg (MCI method)

Log Koc: 1.621 (MCI method)

Koc : 358.4 L/kg (Kow method)

Log Koc: 2.554 (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 = 1.882 (BCF = 76.15 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2071 days (HL = 1.611 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.249 (BCF = 177.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.249 (BAF = 177.6)

log Kow used: 3.36 (estimated)

Volatilization from Water:

Henry LC: 0.000506 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.687 hours

Half-Life from Model Lake : 132.8 hours (5.532 days)

Removal In Wastewater Treatment:

Total removal: 25.93 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 9.18 percent

Total to Air: 16.62 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.199 0.474 1000

Water 40.7 900 1000

Soil 59 1.8e+003 1000

Sediment 0.158 8.1e+003 0

Persistence Time: 258 hr

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