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CAS Num: 000123-05-7

SMILES : O=CC(CCCC)CC

CHEM : Hexanal, 2-ethyl-

MOL FOR: C8 H16 O1

MOL WT : 128.22

------------------------------ 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) = 2.71

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

Boiling Pt (deg C): 163.14 (Adapted Stein & Brown method)

Melting Pt (deg C): -42.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.18 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 291 (Mean VP of Antoine & Grain methods)

MP (exp database): <-100 deg C

BP (exp database): 163 deg C

VP (exp database): 1.80E+00 mm Hg (2.40E+002 Pa) at 20 deg C

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

Water Solubility at 25 deg C (mg/L): 455.6

log Kow used: 2.71 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 400 mg/L (25 deg C)

Exper. Ref: HANN,RWJR & JENSEN,PA (1977)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1394.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 3.71E-004 atm-m3/mole (3.76E+001 Pa-m3/mole)

Group Method: 7.39E-004 atm-m3/mole (7.48E+001 Pa-m3/mole)

Exper Database: 7.59E-04 atm-m3/mole (7.69E+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: 8.073E-004 atm-m3/mole (8.180E+001 Pa-m3/mole)

VP: 2.18 mm Hg (source: MPBPVP)

WS: 456 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.71 (KowWin est)

Log Kaw used: -1.508 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.218

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0796

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2365 (weeks )

Biowin4 (Primary Survey Model) : 4.1285 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8899

Biowin6 (MITI Non-Linear Model): 0.9618

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4199

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 240 Pa (1.8 mm Hg)

Log Koa (Koawin est ): 4.218

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

Mackay model : 1.25E-008

Octanol/air (Koa) model: 4.06E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.51E-007

Mackay model : 1E-006

Octanol/air (Koa) model: 3.24E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.9806 E-12 cm3/molecule-sec

Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.777 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.26E-007 (Junge-Pankow, Mackay avg)

3.24E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 18.23 L/kg (MCI method)

Log Koc: 1.261 (MCI method)

Koc : 156.6 L/kg (Kow method)

Log Koc: 2.195 (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 = 1.453 (BCF = 28.39 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3575 days (HL = 0.4391 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.616 (BCF = 41.3)

Log BAF Arnot-Gobas method (upper trophic) = 1.616 (BAF = 41.3)

log Kow used: 2.71 (estimated)

Volatilization from Water:

Henry LC: 0.000759 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.029 hours

Half-Life from Model Lake : 117.1 hours (4.878 days)

Removal In Wastewater Treatment:

Total removal: 27.13 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 3.18 percent

Total to Air: 23.86 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.06 7.56 1000

Water 52.1 360 1000

Soil 42.7 720 1000

Sediment 0.135 3.24e+003 0

Persistence Time: 141 hr

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