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CAS Num: 055066-49-4

SMILES : O=CCC(CCc1ccccc1)C

CHEM : Benzenepentanal, -methyl-

MOL FOR: C12 H16 O1

MOL WT : 176.26

------------------------------ 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) = 3.43

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

Boiling Pt (deg C): 263.70 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.013 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.74 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 67.2

log Kow used: 3.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 83.471 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.70E-005 atm-m3/mole (1.72E+000 Pa-m3/mole)

Group Method: 6.00E-006 atm-m3/mole (6.08E-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: 4.487E-005 atm-m3/mole (4.546E+000 Pa-m3/mole)

VP: 0.013 mm Hg (source: MPBPVP)

WS: 67.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.43 (KowWin est)

Log Kaw used: -3.158 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.588

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1310

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7791 (weeks )

Biowin4 (Primary Survey Model) : 3.7264 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6331

Biowin6 (MITI Non-Linear Model): 0.8078

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3845

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): 1.75 Pa (0.0131 mm Hg)

Log Koa (Koawin est ): 6.588

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

Mackay model : 1.72E-006

Octanol/air (Koa) model: 9.51E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.2E-005

Mackay model : 0.000137

Octanol/air (Koa) model: 7.6E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.5020 E-12 cm3/molecule-sec

Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.334 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.97E-005 (Junge-Pankow, Mackay avg)

7.6E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 196.2 L/kg (MCI method)

Log Koc: 2.293 (MCI method)

Koc : 391.8 L/kg (Kow method)

Log Koc: 2.593 (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 = 1.932 (BCF = 85.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4428 days (HL = 0.3608 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.995 (BCF = 98.91)

Log BAF Arnot-Gobas method (upper trophic) = 1.995 (BAF = 98.91)

log Kow used: 3.43 (estimated)

Volatilization from Water:

Henry LC: 6E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 130.9 hours (5.454 days)

Half-Life from Model Lake : 1539 hours (64.14 days)

Removal In Wastewater Treatment:

Total removal: 11.82 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.34 percent

Total to Air: 0.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.671 6.67 1000

Water 26.3 360 1000

Soil 72.8 720 1000

Sediment 0.247 3.24e+003 0

Persistence Time: 447 hr

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