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CAS Num: 068391-29-7

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

CHEM : Hexanal, 2,3,5,5-tetramethyl-

MOL FOR: C10 H20 O1

MOL WT : 156.27

------------------------------ 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) = 3.50

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

Boiling Pt (deg C): 171.64 (Adapted Stein & Brown method)

Melting Pt (deg C): -34.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.44 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 193 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 72.3

log Kow used: 3.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 591.03 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 6.54E-004 atm-m3/mole (6.63E+001 Pa-m3/mole)

Group Method: 2.13E-003 atm-m3/mole (2.16E+002 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: 4.095E-003 atm-m3/mole (4.150E+002 Pa-m3/mole)

VP: 1.44 mm Hg (source: MPBPVP)

WS: 72.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.50 (KowWin est)

Log Kaw used: -1.573 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.073

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7738

Biowin2 (Non-Linear Model) : 0.9981

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6640 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6655 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6764

Biowin6 (MITI Non-Linear Model): 0.8152

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0792

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): 175 Pa (1.31 mm Hg)

Log Koa (Koawin est ): 5.073

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

Mackay model : 1.72E-008

Octanol/air (Koa) model: 2.9E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.2E-007

Mackay model : 1.37E-006

Octanol/air (Koa) model: 2.32E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.4683 E-12 cm3/molecule-sec

Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.724 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.97E-007 (Junge-Pankow, Mackay avg)

2.32E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 33.99 L/kg (MCI method)

Log Koc: 1.531 (MCI method)

Koc : 428.3 L/kg (Kow method)

Log Koc: 2.632 (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 = 1.979 (BCF = 95.38 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0453 days (HL = 0.9009 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.251 (BCF = 178.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.252 (BAF = 178.4)

log Kow used: 3.50 (estimated)

Volatilization from Water:

Henry LC: 0.00213 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.619 hours

Half-Life from Model Lake : 122.5 hours (5.103 days)

Removal In Wastewater Treatment:

Total removal: 51.43 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 10.17 percent

Total to Air: 41.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 6.04 7.45 1000

Water 63.8 900 1000

Soil 30 1.8e+003 1000

Sediment 0.225 8.1e+003 0

Persistence Time: 134 hr

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