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CAS Number: 26643-91-4

SMILES : O=CC(c(cccc1)c1)=CC(C)C

CHEM : Benzeneacetaldehyde, a-(2-methylpropylidene)-

MOL FOR: C12 H14 O1

MOL WT : 174.24

------------------------------ 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) = 3.27

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

Boiling Pt (deg C): 264.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 13.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0126 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.68 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 93.9

log Kow used: 3.27 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 300 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 : 4.42E-006 atm-m3/mole (4.48E-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: 3.076E-005 atm-m3/mole (3.117E+000 Pa-m3/mole)

VP: 0.0126 mm Hg (source: MPBPVP)

WS: 93.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.27 (KowWin est)

Log Kaw used: -3.743 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.013

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0773

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8584 (weeks )

Biowin4 (Primary Survey Model) : 3.7979 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6026

Biowin6 (MITI Non-Linear Model): 0.6915

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3012

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): 1.69 Pa (0.0127 mm Hg)

Log Koa (Koawin est ): 7.013

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

Mackay model : 1.77E-006

Octanol/air (Koa) model: 2.53E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.4E-005

Mackay model : 0.000142

Octanol/air (Koa) model: 0.000202

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 50.5317 E-12 cm3/molecule-sec

Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.540 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):

0.000103 (Junge-Pankow, Mackay avg)

0.000202 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 176.3 L/kg (MCI method)

Log Koc: 2.246 (MCI method)

Koc : 319.6 L/kg (Kow method)

Log Koc: 2.505 (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 = 1.827 (BCF = 67.17 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0324 days (HL = 0.9282 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.119 (BCF = 131.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.119 (BAF = 131.5)

log Kow used: 3.27 (estimated)

Volatilization from Water:

Henry LC: 4.42E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 176.2 hours (7.342 days)

Half-Life from Model Lake : 2033 hours (84.7 days)

Removal In Wastewater Treatment:

Total removal: 8.98 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.60 percent

Total to Air: 0.23 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.381 3.62 1000

Water 26.6 360 1000

Soil 72.8 720 1000

Sediment 0.231 3.24e+003 0

Persistence Time: 445 hr

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