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CAS Num: 021834-92-4

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

CHEM : Benzeneacetaldehyde, a-(3-methylbutylidene)-

MOL FOR: C13 H16 O1

MOL WT : 188.27

------------------------------ 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) = 3.77

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

Boiling Pt (deg C): 280.58 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00544 (Modified Grain method)

VP (Pa, 25 deg C) : 0.725 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 30.53

log Kow used: 3.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 94.13 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 : 5.87E-006 atm-m3/mole (5.95E-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: 4.414E-005 atm-m3/mole (4.473E+000 Pa-m3/mole)

VP: 0.00544 mm Hg (source: MPBPVP)

WS: 30.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.77 (KowWin est)

Log Kaw used: -3.620 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.390

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0706

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8274 (weeks )

Biowin4 (Primary Survey Model) : 3.7776 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6103

Biowin6 (MITI Non-Linear Model): 0.6968

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3272

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): 0.725 Pa (0.00544 mm Hg)

Log Koa (Koawin est ): 7.390

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

Mackay model : 4.14E-006

Octanol/air (Koa) model: 6.03E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000149

Mackay model : 0.000331

Octanol/air (Koa) model: 0.000482

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.1267 E-12 cm3/molecule-sec

Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.462 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):

0.00024 (Junge-Pankow, Mackay avg)

0.000482 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 321.2 L/kg (MCI method)

Log Koc: 2.507 (MCI method)

Koc : 604.1 L/kg (Kow method)

Log Koc: 2.781 (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 = 2.151 (BCF = 141.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1068 days (HL = 1.279 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.457 (BCF = 286.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.458 (BAF = 286.8)

log Kow used: 3.77 (estimated)

Volatilization from Water:

Henry LC: 5.87E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 138.3 hours (5.761 days)

Half-Life from Model Lake : 1623 hours (67.64 days)

Removal In Wastewater Treatment:

Total removal: 21.00 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 20.49 percent

Total to Air: 0.26 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.367 3.54 1000

Water 25.5 360 1000

Soil 73.7 720 1000

Sediment 0.351 3.24e+003 0

Persistence Time: 452 hr

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