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CAS Num: 000123-51-3


CHEM : 1-Butanol, 3-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) = 1.16

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

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): 3.84 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 512 (Mean VP of Antoine & Grain methods)

MP (exp database): -117.2 deg C

BP (exp database): 131.1 deg C

VP (exp database): 2.37E+00 mm Hg (3.16E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 4.158e+004

log Kow used: 1.16 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.67e+004 mg/L (25 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

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: 1.071E-005 atm-m3/mole (1.085E+000 Pa-m3/mole)

VP: 3.84 mm Hg (source: MPBPVP)

WS: 4.16E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.16 (exp database)

Log Kaw used: -3.239 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.399

Log Koa (experimental database): 4.520

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): 316 Pa (2.37 mm Hg)

Log Koa (Exp database): 4.520

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

Mackay model : 9.49E-009

Octanol/air (Koa) model: 8.13E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.43E-007

Mackay model : 7.59E-007

Octanol/air (Koa) model: 6.5E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.2947 E-12 cm3/molecule-sec

Half-Life = 1.289 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.474 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.51E-007 (Junge-Pankow, Mackay avg)

6.5E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.32 L/kg (MCI method)

Log Koc: 0.726 (MCI method)

Koc : 14.3 L/kg (Kow method)

Log Koc: 1.155 (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 = 0.432 (BCF = 2.706 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1208 days (HL = 0.07572 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.304 (BCF = 2.015)

Log BAF Arnot-Gobas method (upper trophic) = 0.304 (BAF = 2.015)

log Kow used: 1.16 (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: 2.67 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 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 2.54 19.6 1000

Water 42.7 360 1000

Soil 54.6 720 1000

Sediment 0.0878 3.24e+003 0

Persistence Time: 341 hr

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