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CAS Number: 51325-37-2

SMILES : CCC=CCC=CC=CC=O

CHEM : (2E,4E,7E)-deca-2,4,7-trienal

MOL FOR: C10 H14 O1

MOL WT : 150.22

------------------------------ 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) = 3.12

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

Boiling Pt (deg C): 233.42 (Adapted Stein & Brown method)

Melting Pt (deg C): -10.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0654 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 8.72 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 164.6

log Kow used: 3.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 889.85 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 : 1.93E-004 atm-m3/mole (1.96E+001 Pa-m3/mole)

Group Method: 1.04E-005 atm-m3/mole (1.06E+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: 7.853E-005 atm-m3/mole (7.958E+000 Pa-m3/mole)

VP: 0.0654 mm Hg (source: MPBPVP)

WS: 165 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.12 (KowWin est)

Log Kaw used: -2.103 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.223

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0691

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1879 (weeks )

Biowin4 (Primary Survey Model) : 4.0967 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8130

Biowin6 (MITI Non-Linear Model): 0.8789

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1722

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): 8.27 Pa (0.062 mm Hg)

Log Koa (Koawin est ): 5.223

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

Mackay model : 3.63E-007

Octanol/air (Koa) model: 4.1E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.31E-005

Mackay model : 2.9E-005

Octanol/air (Koa) model: 3.28E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 123.5933 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 131.1933 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.039 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.978 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.842400 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.842400 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.987 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.320 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.11E-005 (Junge-Pankow, Mackay avg)

3.28E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 65.7 L/kg (MCI method)

Log Koc: 1.818 (MCI method)

Koc : 264 L/kg (Kow method)

Log Koc: 2.422 (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 = 1.724 (BCF = 52.99 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2031 days (HL = 1.596 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.062 (BCF = 115.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.062 (BAF = 115.4)

log Kow used: 3.12 (estimated)

Volatilization from Water:

Henry LC: 1.04E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 70.25 hours (2.927 days)

Half-Life from Model Lake : 869.1 hours (36.21 days)

Removal In Wastewater Treatment:

Total removal: 7.38 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.69 percent

Total to Air: 0.55 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.125 1.02 1000

Water 29.6 360 1000

Soil 70.1 720 1000

Sediment 0.134 3.24e+003 0

Persistence Time: 415 hr

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