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CAS Num: 000080-54-6

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

CHEM : Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl-

MOL FOR: C14 H20 O1

MOL WT : 204.31

------------------------------ 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) = 4.36

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

Boiling Pt (deg C): 280.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 46.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00358 (Modified Grain method)

VP (Pa, 25 deg C) : 0.477 (Modified Grain method)

Subcooled liquid VP: 0.0056 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 7.859

log Kow used: 4.36 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20.628 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 2.49E-005 atm-m3/mole (2.53E+000 Pa-m3/mole)

Group Method: 8.48E-006 atm-m3/mole (8.59E-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: 1.225E-004 atm-m3/mole (1.241E+001 Pa-m3/mole)

VP: 0.00358 mm Hg (source: MPBPVP)

WS: 7.86 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.36 (KowWin est)

Log Kaw used: -2.992 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.352

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8056

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4830 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5276 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5115

Biowin6 (MITI Non-Linear Model): 0.5259

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3632

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.747 Pa (0.0056 mm Hg)

Log Koa (Koawin est ): 7.352

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

Mackay model : 4.02E-006

Octanol/air (Koa) model: 5.52E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000145

Mackay model : 0.000321

Octanol/air (Koa) model: 0.000441

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.0369 E-12 cm3/molecule-sec

Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.885 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000233 (Junge-Pankow, Mackay avg)

0.000441 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 405.7 L/kg (MCI method)

Log Koc: 2.608 (MCI method)

Koc : 1281 L/kg (Kow method)

Log Koc: 3.107 (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 = 2.544 (BCF = 349.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4956 days (HL = 3.131 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.923 (BCF = 838.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.928 (BAF = 847.6)

log Kow used: 4.36 (estimated)

Volatilization from Water:

Henry LC: 8.48E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 100.1 hours (4.173 days)

Half-Life from Model Lake : 1212 hours (50.51 days)

Removal In Wastewater Treatment:

Total removal: 48.68 percent

Total biodegradation: 0.46 percent

Total sludge adsorption: 47.98 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 0.357 7.77 1000

Water 19.2 900 1000

Soil 80.1 1.8e+003 1000

Sediment 0.431 8.1e+003 0

Persistence Time: 999 hr

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