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CAS Number: 487-68-3

SMILES : O=Cc(c(cc(c1)C)C)c1C

CHEM : Benzaldehyde, 2,4,6-trimethyl-

MOL FOR: C10 H12 O1

MOL WT : 148.21

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 3.35

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

Boiling Pt (deg C): 239.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 30.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0501 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 6.68 (Mean VP of Antoine & Grain methods)

MP (exp database): 14 deg C

BP (exp database): 238.5 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 106

log Kow used: 3.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 190.09 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.81E-005 atm-m3/mole (1.83E+000 Pa-m3/mole)

Group Method: 3.46E-005 atm-m3/mole (3.50E+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: 9.217E-005 atm-m3/mole (9.339E+000 Pa-m3/mole)

VP: 0.0501 mm Hg (source: MPBPVP)

WS: 106 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.35 (KowWin est)

Log Kaw used: -3.131 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.481

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1256

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6694 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6250 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8234

Biowin6 (MITI Non-Linear Model): 0.8959

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3475

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): 6.39 Pa (0.0479 mm Hg)

Log Koa (Koawin est ): 6.481

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

Mackay model : 4.7E-007

Octanol/air (Koa) model: 7.43E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.7E-005

Mackay model : 3.76E-005

Octanol/air (Koa) model: 5.94E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.7100 E-12 cm3/molecule-sec

Half-Life = 0.373 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.471 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.73E-005 (Junge-Pankow, Mackay avg)

5.94E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 47.68 L/kg (MCI method)

Log Koc: 1.678 (MCI method)

Koc : 353.8 L/kg (Kow method)

Log Koc: 2.549 (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 v3.01):

Log BCF from regression-based method = 1.879 (BCF = 75.63 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2627 days (HL = 0.5462 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.066 (BCF = 116.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.066 (BAF = 116.4)

log Kow used: 3.35 (estimated)

Volatilization from Water:

Henry LC: 3.46E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 21.84 hours

Half-Life from Model Lake : 340.4 hours (14.18 days)

Removal In Wastewater Treatment:

Total removal: 11.64 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 9.79 percent

Total to Air: 1.69 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.755 8.94 1000

Water 29.2 900 1000

Soil 70 1.8e+003 1000

Sediment 0.122 8.1e+003 0

Persistence Time: 691 hr

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