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CAS Num: 000123-72-8


CHEM : Butanal


MOL WT : 72.11

------------------------------ 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) = 0.82

Log Kow (Exper. database match) = 0.88

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 84.82 (Adapted Stein & Brown method)

Melting Pt (deg C): -80.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 108 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.44E+004 (Mean VP of Antoine & Grain methods)

MP (exp database): -99 deg C

BP (exp database): 74.8 deg C

VP (exp database): 1.11E+02 mm Hg (1.48E+004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 2.385e+004

log Kow used: 0.88 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 7.1e+004 mg/L (25 deg C)

Exper. Ref: UNION CARBIDE (1974)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 65793 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.20E-004 atm-m3/mole (1.21E+001 Pa-m3/mole)

Group Method: 1.20E-004 atm-m3/mole (1.21E+001 Pa-m3/mole)

Exper Database: 1.15E-04 atm-m3/mole (1.17E+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: 4.297E-004 atm-m3/mole (4.353E+001 Pa-m3/mole)

VP: 108 mm Hg (source: MPBPVP)

WS: 2.39E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.88 (exp database)

Log Kaw used: -2.328 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.208

Log Koa (experimental database): 3.390

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9978

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0621 (weeks )

Biowin4 (Primary Survey Model) : 3.9403 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0083

Biowin6 (MITI Non-Linear Model): 0.9831

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9311

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): 1.48E+004 Pa (111 mm Hg)

Log Koa (Exp database): 3.390

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

Mackay model : 2.03E-010

Octanol/air (Koa) model: 6.03E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.32E-009

Mackay model : 1.62E-008

Octanol/air (Koa) model: 4.82E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.4314 E-12 cm3/molecule-sec

Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.047 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.18E-008 (Junge-Pankow, Mackay avg)

4.82E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.793 L/kg (MCI method)

Log Koc: 0.254 (MCI method)

Koc : 15.23 L/kg (Kow method)

Log Koc: 1.183 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9115 days (HL = 0.1226 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.193 (BCF = 1.558)

Log BAF Arnot-Gobas method (upper trophic) = 0.193 (BAF = 1.558)

log Kow used: 0.88 (expkow database)

Volatilization from Water:

Henry LC: 0.000115 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 5.19 hours

Half-Life from Model Lake : 127.8 hours (5.326 days)

Removal In Wastewater Treatment:

Total removal: 7.31 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.70 percent

Total to Air: 5.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.52 10.9 1000

Water 49.6 360 1000

Soil 46.8 720 1000

Sediment 0.0945 3.24e+003 0

Persistence Time: 223 hr

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