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CAS Num: 000137-32-6

SMILES : OCC(CC)C

CHEM : 1-Butanol, 2-methyl-

MOL FOR: C5 H12 O1

MOL WT : 88.15

------------------------------ 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) = 1.26

Log Kow (Exper. database match) = 1.29

Exper. Ref: VALVANI,SC ET AL. (1981)

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

Boiling Pt (deg C): 123.17 (Adapted Stein & Brown method)

Melting Pt (deg C): -61.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.54 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 606 (Mean VP of Antoine & Grain methods)

BP (exp database): 128 deg C

VP (exp database): 3.12E+00 mm Hg (4.16E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 3.22e+004

log Kow used: 1.29 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.97e+004 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 35529 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.33E-005 atm-m3/mole (1.34E+000 Pa-m3/mole)

Group Method: 1.65E-005 atm-m3/mole (1.68E+000 Pa-m3/mole)

Exper Database: 1.41E-05 atm-m3/mole (1.43E+000 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: 1.635E-005 atm-m3/mole (1.657E+000 Pa-m3/mole)

VP: 4.54 mm Hg (source: MPBPVP)

WS: 3.22E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.29 (exp database)

Log Kaw used: -3.239 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.529

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8643

Biowin2 (Non-Linear Model) : 0.9466

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1643 (weeks )

Biowin4 (Primary Survey Model) : 3.8500 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6600

Biowin6 (MITI Non-Linear Model): 0.8561

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6958

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): 416 Pa (3.12 mm Hg)

Log Koa (Koawin est ): 4.529

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

Mackay model : 7.21E-009

Octanol/air (Koa) model: 8.3E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.6E-007

Mackay model : 5.77E-007

Octanol/air (Koa) model: 6.64E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.5793 E-12 cm3/molecule-sec

Half-Life = 1.247 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.961 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.19E-007 (Junge-Pankow, Mackay avg)

6.64E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.568 L/kg (MCI method)

Log Koc: 0.746 (MCI method)

Koc : 16.87 L/kg (Kow method)

Log Koc: 1.227 (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 = 0.518 (BCF = 3.297 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0808 days (HL = 0.08301 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.385 (BCF = 2.427)

Log BAF Arnot-Gobas method (upper trophic) = 0.385 (BAF = 2.427)

log Kow used: 1.29 (expkow database)

Volatilization from Water:

Henry LC: 1.41E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 39.94 hours (1.664 days)

Half-Life from Model Lake : 514.5 hours (21.44 days)

Removal In Wastewater Treatment:

Total removal: 2.69 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 percent

Total to Air: 0.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.41 29.9 1000

Water 42.2 360 1000

Soil 54.3 720 1000

Sediment 0.0872 3.24e+003 0

Persistence Time: 346 hr

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