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CAS Num: 005435-64-3

SMILES : O=CCC(CC(C)(C)C)C

CHEM : Hexanal, 3,5,5-trimethyl-

MOL FOR: C9 H18 O1

MOL WT : 142.24

------------------------------ 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) = 3.09

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

Boiling Pt (deg C): 163.16 (Adapted Stein & Brown method)

Melting Pt (deg C): -35.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.35 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 180 (Mean VP of Antoine & Grain methods)

MP (exp database): <-60 deg C

BP (exp database): 173 deg C

VP (exp database): 8.00E-02 mm Hg (1.07E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 189.2

log Kow used: 3.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1105.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 4.93E-004 atm-m3/mole (5.00E+001 Pa-m3/mole)

Group Method: 9.74E-004 atm-m3/mole (9.87E+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: 1.335E-003 atm-m3/mole (1.353E+002 Pa-m3/mole)

VP: 1.35 mm Hg (source: MPBPVP)

WS: 189 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.09 (KowWin est)

Log Kaw used: -1.696 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.786

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7805

Biowin2 (Non-Linear Model) : 0.9984

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6950 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6857 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8178

Biowin6 (MITI Non-Linear Model): 0.9167

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1923

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): 10.7 Pa (0.08 mm Hg)

Log Koa (Koawin est ): 4.786

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

Mackay model : 2.81E-007

Octanol/air (Koa) model: 1.5E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.02E-005

Mackay model : 2.25E-005

Octanol/air (Koa) model: 1.2E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.0099 E-12 cm3/molecule-sec

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

Half-Life = 3.888 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.63E-005 (Junge-Pankow, Mackay avg)

1.2E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 20.76 L/kg (MCI method)

Log Koc: 1.317 (MCI method)

Koc : 254.1 L/kg (Kow method)

Log Koc: 2.405 (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 = 1.704 (BCF = 50.57 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1674 days (HL = 0.6802 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.948 (BCF = 88.63)

Log BAF Arnot-Gobas method (upper trophic) = 1.948 (BAF = 88.63)

log Kow used: 3.09 (estimated)

Volatilization from Water:

Henry LC: 0.000974 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.934 hours

Half-Life from Model Lake : 121.1 hours (5.046 days)

Removal In Wastewater Treatment:

Total removal: 32.99 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 5.42 percent

Total to Air: 27.47 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.1 7.78 1000

Water 58.2 900 1000

Soil 36.5 1.8e+003 1000

Sediment 0.168 8.1e+003 0

Persistence Time: 161 hr

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