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CAS Num: 000103-95-7

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

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

MOL FOR: C13 H18 O1

MOL WT : 190.29

------------------------------ 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) = 3.91

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

Boiling Pt (deg C): 270.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 29.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 22.7 (Modified Grain method)

VP (Pa, 25 deg C) : 3.03E+003 (Modified Grain method)

BP (exp database): 108.25 deg C

Subcooled liquid VP: 24.7 mm Hg (25 deg C, Mod-Grain method)

: 3.3E+003 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 22.59

log Kow used: 3.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 45.048 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.88E-005 atm-m3/mole (1.90E+000 Pa-m3/mole)

Group Method: 8.88E-006 atm-m3/mole (9.00E-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: 2.516E-001 atm-m3/mole (2.549E+004 Pa-m3/mole)

VP: 22.7 mm Hg (source: MPBPVP)

WS: 22.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.91 (KowWin est)

Log Kaw used: -3.114 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.024

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0509

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6513 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6328 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4754

Biowin6 (MITI Non-Linear Model): 0.5873

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0308

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): 3.29E+003 Pa (24.7 mm Hg)

Log Koa (Koawin est ): 7.024

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

Mackay model : 9.11E-010

Octanol/air (Koa) model: 2.59E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.29E-008

Mackay model : 7.29E-008

Octanol/air (Koa) model: 0.000207

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.8276 E-12 cm3/molecule-sec

Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.685 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.29E-008 (Junge-Pankow, Mackay avg)

0.000207 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 282.8 L/kg (MCI method)

Log Koc: 2.451 (MCI method)

Koc : 722 L/kg (Kow method)

Log Koc: 2.859 (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 = 2.245 (BCF = 175.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1607 days (HL = 1.448 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.550 (BCF = 354.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.550 (BAF = 354.7)

log Kow used: 3.91 (estimated)

Volatilization from Water:

Henry LC: 8.88E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 92.36 hours (3.848 days)

Half-Life from Model Lake : 1123 hours (46.8 days)

Removal In Wastewater Treatment:

Total removal: 26.44 percent

Total biodegradation: 0.29 percent

Total sludge adsorption: 25.79 percent

Total to Air: 0.37 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.352 7.37 1000

Water 20 900 1000

Soil 79.3 1.8e+003 1000

Sediment 0.32 8.1e+003 0

Persistence Time: 975 hr

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