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CAS Number: 104-76-7
SMILES : OCC(CCCC)CC
CHEM : 1-Hexanol, 2-ethyl-
MOL FOR: C8 H18 O1
MOL WT : 130.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 188.52 (Adapted Stein & Brown method)
Melting Pt (deg C): -25.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.185 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 24.6 (Mean VP of Antoine & Grain methods)
MP (exp database): -70 deg C
BP (exp database): 184.6 deg C
VP (exp database): 1.36E-01 mm Hg (1.81E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1379
log Kow used: 2.73 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 880 mg/L (25 deg C)
Exper. Ref: AMIDON,GL ET AL. (1974)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1285.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.10E-005 atm-m3/mole (3.14E+000 Pa-m3/mole)
Group Method: 4.66E-005 atm-m3/mole (4.72E+000 Pa-m3/mole)
Exper Database: 2.65E-05 atm-m3/mole (2.69E+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: 2.299E-005 atm-m3/mole (2.329E+000 Pa-m3/mole)
VP: 0.185 mm Hg (source: MPBPVP)
WS: 1.38E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.73 (KowWin est)
Log Kaw used: -2.965 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.695
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9527
Biowin2 (Non-Linear Model) : 0.9840
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3697 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0584 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6831
Biowin6 (MITI Non-Linear Model): 0.8649
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4561
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): 18.1 Pa (0.136 mm Hg)
Log Koa (Koawin est ): 5.695
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-007
Octanol/air (Koa) model: 1.22E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.98E-006
Mackay model : 1.32E-005
Octanol/air (Koa) model: 9.73E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.2292 E-12 cm3/molecule-sec
Half-Life = 0.809 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.702 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.61E-006 (Junge-Pankow, Mackay avg)
9.73E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.28 L/kg (MCI method)
Log Koc: 1.547 (MCI method)
Koc : 105.6 L/kg (Kow method)
Log Koc: 2.024 (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 = 1.470 (BCF = 29.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6389 days (HL = 0.2297 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.543 (BCF = 34.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.543 (BAF = 34.88)
log Kow used: 2.73 (estimated)
Volatilization from Water:
Henry LC: 2.65E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 26.38 hours (1.099 days)
Half-Life from Model Lake : 383.4 hours (15.98 days)
Removal In Wastewater Treatment:
Total removal: 5.32 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.80 percent
Total to Air: 1.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.18 19.4 1000
Water 31.9 208 1000
Soil 64.8 416 1000
Sediment 0.0959 1.87e+003 0
Persistence Time: 255 hr