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CAS Num: 018127-01-0

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

CHEM : Benzenepropanal, 4-(1,1-dimethylethyl)-

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) = 3.94

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

Boiling Pt (deg C): 273.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 46.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00499 (Modified Grain method)

VP (Pa, 25 deg C) : 0.666 (Modified Grain method)

Subcooled liquid VP: 0.00781 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 21.05

log Kow used: 3.94 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 39.477 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: 3.88E-006 atm-m3/mole (3.93E-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: 5.935E-005 atm-m3/mole (6.014E+000 Pa-m3/mole)

VP: 0.00499 mm Hg (source: MPBPVP)

WS: 21.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.94 (KowWin est)

Log Kaw used: -3.114 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.054

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8123

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5140 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5479 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6529

Biowin6 (MITI Non-Linear Model): 0.7347

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0918

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): 1.04 Pa (0.00781 mm Hg)

Log Koa (Koawin est ): 7.054

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

Mackay model : 2.88E-006

Octanol/air (Koa) model: 2.78E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000104

Mackay model : 0.00023

Octanol/air (Koa) model: 0.000222

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.5785 E-12 cm3/molecule-sec

Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.065 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000167 (Junge-Pankow, Mackay avg)

0.000222 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 252.9 L/kg (MCI method)

Log Koc: 2.403 (MCI method)

Koc : 750.2 L/kg (Kow method)

Log Koc: 2.875 (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 = 2.268 (BCF = 185.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3736 days (HL = 2.364 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.678 (BCF = 476.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.679 (BAF = 477.9)

log Kow used: 3.94 (estimated)

Volatilization from Water:

Henry LC: 3.88E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 209.6 hours (8.732 days)

Half-Life from Model Lake : 2402 hours (100.1 days)

Removal In Wastewater Treatment:

Total removal: 27.53 percent

Total biodegradation: 0.30 percent

Total sludge adsorption: 27.08 percent

Total to Air: 0.16 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.369 8.13 1000

Water 20.6 900 1000

Soil 78.7 1.8e+003 1000

Sediment 0.298 8.1e+003 0

Persistence Time: 981 hr

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