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CAS Num: 000123-51-3
SMILES : OCCC(C)C
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