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CAS Num: 000110-62-3

SMILES : O=CCCCC

CHEM : Pentanal

MOL FOR: C5 H10 O1

MOL WT : 86.13

------------------------------ 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) = 1.31

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

Boiling Pt (deg C): 108.96 (Adapted Stein & Brown method)

Melting Pt (deg C): -67.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 32.9 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.39E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -91.5 deg C

BP (exp database): 103 deg C

VP (exp database): 2.60E+01 mm Hg (3.47E+003 Pa) at 20 deg C

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

Water Solubility at 25 deg C (mg/L): 9718

log Kow used: 1.31 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1.17e+004 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22822 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.59E-004 atm-m3/mole (1.61E+001 Pa-m3/mole)

Group Method: 1.69E-004 atm-m3/mole (1.71E+001 Pa-m3/mole)

Exper Database: 1.47E-04 atm-m3/mole (1.49E+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: 3.837E-004 atm-m3/mole (3.888E+001 Pa-m3/mole)

VP: 32.9 mm Hg (source: MPBPVP)

WS: 9.72E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.31 (KowWin est)

Log Kaw used: -2.221 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.531

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0996

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3295 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1892 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0159

Biowin6 (MITI Non-Linear Model): 0.9835

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6393

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): 3.47E+003 Pa (26 mm Hg)

Log Koa (Koawin est ): 3.531

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

Mackay model : 8.65E-010

Octanol/air (Koa) model: 8.34E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.13E-008

Mackay model : 6.92E-008

Octanol/air (Koa) model: 6.67E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.4181 E-12 cm3/molecule-sec

Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.681 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.02E-008 (Junge-Pankow, Mackay avg)

6.67E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.268 L/kg (MCI method)

Log Koc: 0.514 (MCI method)

Koc : 26.33 L/kg (Kow method)

Log Koc: 1.420 (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 = 0.530 (BCF = 3.385 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7579 days (HL = 0.1746 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.439 (BCF = 2.745)

Log BAF Arnot-Gobas method (upper trophic) = 0.439 (BAF = 2.745)

log Kow used: 1.31 (estimated)

Volatilization from Water:

Henry LC: 0.000147 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 4.643 hours

Half-Life from Model Lake : 128.5 hours (5.353 days)

Removal In Wastewater Treatment:

Total removal: 8.63 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.73 percent

Total to Air: 6.81 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.82 9.01 1000

Water 45.4 208 1000

Soil 50.7 416 1000

Sediment 0.0841 1.87e+003 0

Persistence Time: 163 hr

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