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CAS Num: 000122-03-2

SMILES : O=Cc(ccc(c1)C(C)C)c1

CHEM : Benzaldehyde, 4-(1-methylethyl)-

MOL FOR: C10 H12 O1

MOL WT : 148.21

------------------------------ 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) = 3.17

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

Boiling Pt (deg C): 228.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 7.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0587 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.82 (Mean VP of Antoine & Grain methods)

BP (exp database): 235.5 deg C

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

Water Solubility at 25 deg C (mg/L): 152.8

log Kow used: 3.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 301.92 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 2.61E-005 atm-m3/mole (2.65E+000 Pa-m3/mole)

Group Method: 6.43E-005 atm-m3/mole (6.52E+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: 7.492E-005 atm-m3/mole (7.591E+000 Pa-m3/mole)

VP: 0.0587 mm Hg (source: MPBPVP)

WS: 153 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.17 (KowWin est)

Log Kaw used: -2.972 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.142

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0163

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8191 (weeks )

Biowin4 (Primary Survey Model) : 3.7620 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7066

Biowin6 (MITI Non-Linear Model): 0.8548

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3364

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): 7.44 Pa (0.0558 mm Hg)

Log Koa (Koawin est ): 6.142

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

Mackay model : 4.03E-007

Octanol/air (Koa) model: 3.4E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.46E-005

Mackay model : 3.23E-005

Octanol/air (Koa) model: 2.72E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.6759 E-12 cm3/molecule-sec

Half-Life = 0.517 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.208 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.34E-005 (Junge-Pankow, Mackay avg)

2.72E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 53.07 L/kg (MCI method)

Log Koc: 1.725 (MCI method)

Koc : 281.3 L/kg (Kow method)

Log Koc: 2.449 (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 = 1.756 (BCF = 57.02 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1456 days (HL = 1.398 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.090 (BCF = 122.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.090 (BAF = 122.9)

log Kow used: 3.17 (estimated)

Volatilization from Water:

Henry LC: 6.43E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 12.33 hours

Half-Life from Model Lake : 236.6 hours (9.857 days)

Removal In Wastewater Treatment:

Total removal: 10.39 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 7.16 percent

Total to Air: 3.09 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.8 12.4 1000

Water 29.6 360 1000

Soil 68.5 720 1000

Sediment 0.119 3.24e+003 0

Persistence Time: 369 hr

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