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CAS Num: 020407-84-5

SMILES : O=CC=CCCCCCCCCC

CHEM : 2-Dodecenal, (E)-

MOL FOR: C12 H22 O1

MOL WT : 182.31

------------------------------ 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) = 4.53

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

Boiling Pt (deg C): 257.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 12.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0178 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.37 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 7.259

log Kow used: 4.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18.607 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 : 5.41E-004 atm-m3/mole (5.48E+001 Pa-m3/mole)

Group Method: 3.62E-004 atm-m3/mole (3.67E+001 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: 5.882E-004 atm-m3/mole (5.960E+001 Pa-m3/mole)

VP: 0.0178 mm Hg (source: MPBPVP)

WS: 7.26 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.53 (KowWin est)

Log Kaw used: -1.655 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.185

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0538

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1170 (weeks )

Biowin4 (Primary Survey Model) : 4.0504 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9893

Biowin6 (MITI Non-Linear Model): 0.9712

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6222

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): 2.36 Pa (0.0177 mm Hg)

Log Koa (Koawin est ): 6.185

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

Mackay model : 1.27E-006

Octanol/air (Koa) model: 3.76E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.59E-005

Mackay model : 0.000102

Octanol/air (Koa) model: 3.01E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 46.9972 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 49.5812 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.589 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):

7.38E-005 (Junge-Pankow, Mackay avg)

3.01E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 218.2 L/kg (MCI method)

Log Koc: 2.339 (MCI method)

Koc : 1590 L/kg (Kow method)

Log Koc: 3.201 (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 = 1.282 (BCF = 19.13 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3046 days (HL = 2.017 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.831 (BCF = 676.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.834 (BAF = 681.7)

log Kow used: 4.53 (estimated)

Volatilization from Water:

Henry LC: 0.000362 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.562 hours

Half-Life from Model Lake : 152.1 hours (6.336 days)

Removal In Wastewater Treatment:

Total removal: 61.33 percent

Total biodegradation: 0.50 percent

Total sludge adsorption: 54.97 percent

Total to Air: 5.85 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.09 5.37 1000

Water 22.8 360 1000

Soil 75.8 720 1000

Sediment 0.232 3.24e+003 0

Persistence Time: 343 hr

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