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CAS Num: 000124-13-0

SMILES : O=CCCCCCCC

CHEM : Octanal

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) = 2.78

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

Boiling Pt (deg C): 175.95 (Adapted Stein & Brown method)

Melting Pt (deg C): -31.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.49 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 199 (Mean VP of Antoine & Grain methods)

MP (exp database): -23 deg C

BP (exp database): 171 deg C

VP (exp database): 1.18E+00 mm Hg (1.57E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 394.3

log Kow used: 2.78 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 560 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 831.88 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: 4.77E-004 atm-m3/mole (4.83E+001 Pa-m3/mole)

Exper Database: 5.14E-04 atm-m3/mole (5.21E+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: 6.375E-004 atm-m3/mole (6.460E+001 Pa-m3/mole)

VP: 1.49 mm Hg (source: MPBPVP)

WS: 394 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.78 (KowWin est)

Log Kaw used: -1.677 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.457

Log Koa (experimental database): 5.360

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) : 1.0390

Biowin6 (MITI Non-Linear Model): 0.9847

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7173

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): 157 Pa (1.18 mm Hg)

Log Koa (Exp database): 5.360

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

Mackay model : 1.91E-008

Octanol/air (Koa) model: 5.62E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.89E-007

Mackay model : 1.53E-006

Octanol/air (Koa) model: 4.5E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.6572 E-12 cm3/molecule-sec

Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.054 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.11E-006 (Junge-Pankow, Mackay avg)

4.5E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 19.78 L/kg (MCI method)

Log Koc: 1.296 (MCI method)

Koc : 171.2 L/kg (Kow method)

Log Koc: 2.234 (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 = 1.502 (BCF = 31.75 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3404 days (HL = 0.4567 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.676 (BCF = 47.43)

Log BAF Arnot-Gobas method (upper trophic) = 1.676 (BAF = 47.43)

log Kow used: 2.78 (estimated)

Volatilization from Water:

Henry LC: 0.000514 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.445 hours

Half-Life from Model Lake : 121.6 hours (5.068 days)

Removal In Wastewater Treatment:

Total removal: 21.70 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.63 percent

Total to Air: 17.97 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.31 8.11 1000

Water 46.5 360 1000

Soil 49.1 720 1000

Sediment 0.124 3.24e+003 0

Persistence Time: 168 hr

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