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CAS Num: 000071-36-3

SMILES : OCCCC

CHEM : 1-Butanol

MOL FOR: C4 H10 O1

MOL WT : 74.12

------------------------------ 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) = 0.84

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): 113.91 (Adapted Stein & Brown method)

Melting Pt (deg C): -62.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.78 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.04E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -89.8 deg C

BP (exp database): 118 deg C

VP (exp database): 6.70E+00 mm Hg (8.93E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 7.67e+004

log Kow used: 0.88 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 6.32e+004 mg/L (25 deg C)

Exper. Ref: TEWARI,YB ET AL. (1982)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 61389 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.99E-006 atm-m3/mole (1.01E+000 Pa-m3/mole)

Group Method: 9.74E-006 atm-m3/mole (9.87E-001 Pa-m3/mole)

Exper Database: 8.81E-06 atm-m3/mole (8.93E-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: 9.892E-006 atm-m3/mole (1.002E+000 Pa-m3/mole)

VP: 7.78 mm Hg (source: MPBPVP)

WS: 7.67E+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: -3.443 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.323

Log Koa (experimental database): 4.190

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9794

Biowin2 (Non-Linear Model) : 0.9927

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4937 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1393 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8014

Biowin6 (MITI Non-Linear Model): 0.9369

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6495

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): 893 Pa (6.7 mm Hg)

Log Koa (Exp database): 4.190

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

Mackay model : 3.36E-009

Octanol/air (Koa) model: 3.8E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.21E-007

Mackay model : 2.69E-007

Octanol/air (Koa) model: 3.04E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.8900 E-12 cm3/molecule-sec

Half-Life = 1.552 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.629 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.95E-007 (Junge-Pankow, Mackay avg)

3.04E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.471 L/kg (MCI method)

Log Koc: 0.540 (MCI method)

Koc : 10.01 L/kg (Kow method)

Log Koc: 1.000 (Kow method)

Experimental Log Koc: 0.5 (database)

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) = -1.1665 days (HL = 0.06816 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.169 (BCF = 1.475)

Log BAF Arnot-Gobas method (upper trophic) = 0.169 (BAF = 1.475)

log Kow used: 0.88 (expkow database)

Volatilization from Water:

Henry LC: 8.81E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 58.09 hours (2.421 days)

Half-Life from Model Lake : 705.9 hours (29.41 days)

Removal In Wastewater Treatment:

Total removal: 2.36 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 percent

Total to Air: 0.49 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.56 30 1000

Water 40.1 208 1000

Soil 55.2 416 1000

Sediment 0.0747 1.87e+003 0

Persistence Time: 240 hr

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