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CAS Number: 84697-09-6

SMILES : CCCCCC(=Cc1ccc(cc1)C)C=O

CHEM : (2E)-2-[(4-methylphenyl)methylidene]heptanal

MOL FOR: C15 H20 O1

MOL WT : 216.33

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

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

Boiling Pt (deg C): 318.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 60.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000339 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0452 (Modified Grain method)

Subcooled liquid VP: 0.000718 mm Hg (25 deg C, Mod-Grain method)

: 0.0957 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.462

log Kow used: 4.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.5902 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 : 8.60E-006 atm-m3/mole (8.72E-001 Pa-m3/mole)

Group Method: 1.09E-005 atm-m3/mole (1.11E+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: 3.919E-005 atm-m3/mole (3.971E+000 Pa-m3/mole)

VP: 0.000339 mm Hg (source: MPBPVP)

WS: 2.46 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: -3.454 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.334

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0923

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9669 (weeks )

Biowin4 (Primary Survey Model) : 3.9328 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7586

Biowin6 (MITI Non-Linear Model): 0.8289

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1617

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): 0.0957 Pa (0.000718 mm Hg)

Log Koa (Koawin est ): 8.334

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

Mackay model : 3.13E-005

Octanol/air (Koa) model: 5.3E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00113

Mackay model : 0.0025

Octanol/air (Koa) model: 0.00422

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 56.6367 E-12 cm3/molecule-sec

Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.266 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec

Half-Life = 0.525 Days (at 7E11 mol/cm3)

Half-Life = 12.593 Hrs

Fraction sorbed to airborne particulates (phi):

0.00182 (Junge-Pankow, Mackay avg)

0.00422 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1094 L/kg (MCI method)

Log Koc: 3.039 (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 = 2.885 (BCF = 767.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8571 days (HL = 7.196 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.312 (BCF = 2051)

Log BAF Arnot-Gobas method (upper trophic) = 3.378 (BAF = 2389)

log Kow used: 4.88 (estimated)

Volatilization from Water:

Henry LC: 1.09E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 80.5 hours (3.354 days)

Half-Life from Model Lake : 1002 hours (41.73 days)

Removal In Wastewater Treatment:

Total removal: 73.60 percent

Total biodegradation: 0.65 percent

Total sludge adsorption: 72.82 percent

Total to Air: 0.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.345 3.33 1000

Water 24.2 360 1000

Soil 74.6 720 1000

Sediment 0.921 3.24e+003 0

Persistence Time: 459 hr

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