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CAS Num: 000097-95-0

SMILES : OCC(CC)CC

CHEM : 1-Butanol, 2-ethyl-

MOL FOR: C6 H14 O1

MOL WT : 102.18

------------------------------ 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) = 1.75

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

Boiling Pt (deg C): 145.86 (Adapted Stein & Brown method)

Melting Pt (deg C): -49.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.6 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 213 (Mean VP of Antoine & Grain methods)

MP (exp database): <-15 deg C

BP (exp database): 147 deg C

VP (exp database): 1.53E+00 mm Hg (2.04E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1.195e+004

log Kow used: 1.75 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 4000 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11959 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.76E-005 atm-m3/mole (1.78E+000 Pa-m3/mole)

Group Method: 2.34E-005 atm-m3/mole (2.37E+000 Pa-m3/mole)

Exper Database: 5.14E-05 atm-m3/mole (5.21E+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: 1.800E-005 atm-m3/mole (1.824E+000 Pa-m3/mole)

VP: 1.6 mm Hg (source: MPBPVP)

WS: 1.2E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.75 (KowWin est)

Log Kaw used: -2.677 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.427

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8576

Biowin2 (Non-Linear Model) : 0.9356

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1333 (weeks )

Biowin4 (Primary Survey Model) : 3.8298 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6677

Biowin6 (MITI Non-Linear Model): 0.8591

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7218

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): 204 Pa (1.53 mm Hg)

Log Koa (Koawin est ): 4.427

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

Mackay model : 1.47E-008

Octanol/air (Koa) model: 6.56E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.31E-007

Mackay model : 1.18E-006

Octanol/air (Koa) model: 5.25E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.4032 E-12 cm3/molecule-sec

Half-Life = 1.028 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.338 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.54E-007 (Junge-Pankow, Mackay avg)

5.25E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.62 L/kg (MCI method)

Log Koc: 1.026 (MCI method)

Koc : 30.31 L/kg (Kow method)

Log Koc: 1.482 (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 = 0.821 (BCF = 6.629 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9513 days (HL = 0.1119 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.728 (BCF = 5.348)

Log BAF Arnot-Gobas method (upper trophic) = 0.728 (BAF = 5.348)

log Kow used: 1.75 (estimated)

Volatilization from Water:

Henry LC: 5.14E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 12.55 hours

Half-Life from Model Lake : 221.6 hours (9.234 days)

Removal In Wastewater Treatment:

Total removal: 4.70 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.93 percent

Total to Air: 2.68 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.87 24.7 1000

Water 39.6 360 1000

Soil 56.5 720 1000

Sediment 0.0901 3.24e+003 0

Persistence Time: 315 hr

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