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CAS Number: 64935-38-2

SMILES : CCCCCC=C(CCCC)C=O

CHEM : (E)-2-butyloct-2-enal

MOL FOR: C12 H22 O1

MOL WT : 182.31

------------------------------ 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) = 4.59

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

Boiling Pt (deg C): 253.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 4.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0229 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.05 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 6.5

log Kow used: 4.59 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 30.58 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 : 6.38E-004 atm-m3/mole (6.47E+001 Pa-m3/mole)

Group Method: 1.94E-003 atm-m3/mole (1.97E+002 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: 8.451E-004 atm-m3/mole (8.563E+001 Pa-m3/mole)

VP: 0.0229 mm Hg (source: MPBPVP)

WS: 6.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.59 (KowWin est)

Log Kaw used: -1.584 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.174

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1622

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4153 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3195 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9341

Biowin6 (MITI Non-Linear Model): 0.9561

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2725

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): 3 Pa (0.0225 mm Hg)

Log Koa (Koawin est ): 6.174

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

Mackay model : 1E-006

Octanol/air (Koa) model: 3.66E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.61E-005

Mackay model : 8E-005

Octanol/air (Koa) model: 2.93E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 55.5930 E-12 cm3/molecule-sec

Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.309 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec

Half-Life = 0.969 Days (at 7E11 mol/cm3)

Half-Life = 23.249 Hrs

Fraction sorbed to airborne particulates (phi):

5.81E-005 (Junge-Pankow, Mackay avg)

2.93E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 201.1 L/kg (MCI method)

Log Koc: 2.303 (MCI method)

Koc : 1717 L/kg (Kow method)

Log Koc: 3.235 (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 = 1.319 (BCF = 20.83 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4781 days (HL = 3.007 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.975 (BCF = 943.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.982 (BAF = 959.8)

log Kow used: 4.59 (estimated)

Volatilization from Water:

Henry LC: 0.00194 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.785 hours

Half-Life from Model Lake : 132.7 hours (5.529 days)

Removal In Wastewater Treatment:

Total removal: 72.45 percent

Total biodegradation: 0.42 percent

Total sludge adsorption: 52.89 percent

Total to Air: 19.13 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.03 3.85 1000

Water 32.8 208 1000

Soil 64.9 416 1000

Sediment 0.255 1.87e+003 0

Persistence Time: 157 hr

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