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CAS Num: 001331-92-6

SMILES : O=CC(=Cc1ccccc1)CCCCC

CHEM : 2-Propenal, 3-phenyl-, monopentyl deriv.

MOL FOR: C14 H18 O1

MOL WT : 202.30

------------------------------ 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) = 4.33

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

Boiling Pt (deg C): 304.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 33.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000452 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0603 (Modified Grain method)

MP (exp database): 80 deg C

Subcooled liquid VP: 0.00151 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 8.545

log Kow used: 4.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 17.526 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 : 7.80E-006 atm-m3/mole (7.90E-001 Pa-m3/mole)

Group Method: 1.02E-005 atm-m3/mole (1.03E+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: 1.408E-005 atm-m3/mole (1.427E+000 Pa-m3/mole)

VP: 0.000452 mm Hg (source: MPBPVP)

WS: 8.54 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.33 (KowWin est)

Log Kaw used: -3.496 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.826

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1724

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0948 (weeks )

Biowin4 (Primary Survey Model) : 4.0265 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7671

Biowin6 (MITI Non-Linear Model): 0.8576

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3328

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): 0.201 Pa (0.00151 mm Hg)

Log Koa (Koawin est ): 7.826

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

Mackay model : 1.49E-005

Octanol/air (Koa) model: 1.64E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000538

Mackay model : 0.00119

Octanol/air (Koa) model: 0.00131

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.5482 E-12 cm3/molecule-sec

Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.397 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):

0.000864 (Junge-Pankow, Mackay avg)

0.00131 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 682.1 L/kg (MCI method)

Log Koc: 2.834 (MCI method)

Koc : 1233 L/kg (Kow method)

Log Koc: 3.091 (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 = 2.524 (BCF = 334 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2971 days (HL = 1.982 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.781 (BCF = 603.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.782 (BAF = 605.9)

log Kow used: 4.33 (estimated)

Volatilization from Water:

Henry LC: 1.02E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 83.09 hours (3.462 days)

Half-Life from Model Lake : 1026 hours (42.74 days)

Removal In Wastewater Treatment:

Total removal: 47.10 percent

Total biodegradation: 0.45 percent

Total sludge adsorption: 46.35 percent

Total to Air: 0.29 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.361 3.47 1000

Water 24.5 360 1000

Soil 74.5 720 1000

Sediment 0.625 3.24e+003 0

Persistence Time: 456 hr

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