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CAS Num: 072894-15-6

SMILES : O=CC=CCCCCCCCCC=C

CHEM : 2,12-Tridecadienal

MOL FOR: C13 H22 O1

MOL WT : 194.32

------------------------------ 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) = 4.88

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

Boiling Pt (deg C): 273.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00769 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.02 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3.15

log Kow used: 4.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.9591 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 : 5.35E-004 atm-m3/mole (5.42E+001 Pa-m3/mole)

Group Method: 1.62E-004 atm-m3/mole (1.64E+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: 6.242E-004 atm-m3/mole (6.325E+001 Pa-m3/mole)

VP: 0.00769 mm Hg (source: MPBPVP)

WS: 3.15 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.88 (KowWin est)

Log Kaw used: -1.660 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.540

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9397

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7921 (weeks )

Biowin4 (Primary Survey Model) : 3.7640 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9717

Biowin6 (MITI Non-Linear Model): 0.9622

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7990

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): 1.06 Pa (0.00794 mm Hg)

Log Koa (Koawin est ): 6.540

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

Mackay model : 2.83E-006

Octanol/air (Koa) model: 8.51E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000102

Mackay model : 0.000227

Octanol/air (Koa) model: 6.81E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 73.1299 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 75.7139 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.755 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.291000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.382000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 21.304 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 19.902 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.000164 (Junge-Pankow, Mackay avg)

6.81E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 397.7 L/kg (MCI method)

Log Koc: 2.600 (MCI method)

Koc : 2484 L/kg (Kow method)

Log Koc: 3.395 (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 = 1.516 (BCF = 32.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4002 days (HL = 2.513 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.958 (BCF = 908.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.969 (BAF = 930.9)

log Kow used: 4.88 (estimated)

Volatilization from Water:

Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.46 hours

Half-Life from Model Lake : 187.4 hours (7.807 days)

Removal In Wastewater Treatment:

Total removal: 74.34 percent

Total biodegradation: 0.63 percent

Total sludge adsorption: 72.00 percent

Total to Air: 1.70 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.455 3.01 1000

Water 21.5 360 1000

Soil 77.7 720 1000

Sediment 0.35 3.24e+003 0

Persistence Time: 405 hr

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