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CAS Number: 21944-83-2

SMILES : CCC=CCC=CCC=O

CHEM :

MOL FOR: C9 H14 O1

MOL WT : 138.21

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 2.84

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

Boiling Pt (deg C): 208.67 (Adapted Stein & Brown method)

Melting Pt (deg C): -20.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.233 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 31.1 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 318.8

log Kow used: 2.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1274.4 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 : 3.81E-004 atm-m3/mole (3.86E+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: 1.329E-004 atm-m3/mole (1.347E+001 Pa-m3/mole)

VP: 0.233 mm Hg (source: MPBPVP)

WS: 319 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.84 (KowWin est)

Log Kaw used: -1.808 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.648

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0748

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2144 (weeks )

Biowin4 (Primary Survey Model) : 4.1140 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8858

Biowin6 (MITI Non-Linear Model): 0.9371

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3452

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): 28.7 Pa (0.215 mm Hg)

Log Koa (Koawin est ): 4.648

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

Mackay model : 1.05E-007

Octanol/air (Koa) model: 1.09E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.78E-006

Mackay model : 8.37E-006

Octanol/air (Koa) model: 8.73E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 136.2957 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 151.4957 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.942 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.847 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.08E-006 (Junge-Pankow, Mackay avg)

8.73E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 36.05 L/kg (MCI method)

Log Koc: 1.557 (MCI method)

Koc : 184.8 L/kg (Kow method)

Log Koc: 2.267 (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 v3.01):

Log BCF from regression-based method = 1.542 (BCF = 34.84 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0244 days (HL = 0.9453 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.794 (BCF = 62.18)

Log BAF Arnot-Gobas method (upper trophic) = 1.794 (BAF = 62.18)

log Kow used: 2.84 (estimated)

Volatilization from Water:

Henry LC: 0.000381 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.006 hours

Half-Life from Model Lake : 131.4 hours (5.474 days)

Removal In Wastewater Treatment:

Total removal: 18.43 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 4.04 percent

Total to Air: 14.29 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.289 0.677 1000

Water 38.2 360 1000

Soil 61.4 720 1000

Sediment 0.127 3.24e+003 0

Persistence Time: 213 hr

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