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CAS Number: 6210-51-1
SMILES : CCCC(CC)O
CHEM : (3S)-hexan-3-ol
MOL FOR: C6 H14 O1
MOL WT : 102.18
------------------------------ 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) = 1.75
Log Kow (Exper. database match) = 1.65
Exper. Ref: FUNASAKI,N ET AL. (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 138.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -51.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.15 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 419 (Mean VP of Antoine & Grain methods)
BP (exp database): 134.75 deg C
VP (exp database): 4.81E+00 mm Hg (6.41E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.453e+004
log Kow used: 1.65 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.61e+004 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: 3.22E-005 atm-m3/mole (3.27E+000 Pa-m3/mole)
Exper Database: 4.02E-05 atm-m3/mole (4.07E+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: 2.915E-005 atm-m3/mole (2.953E+000 Pa-m3/mole)
VP: 3.15 mm Hg (source: MPBPVP)
WS: 1.45E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.65 (exp database)
Log Kaw used: -2.784 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.434
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): 641 Pa (4.81 mm Hg)
Log Koa (Koawin est ): 4.434
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.68E-009
Octanol/air (Koa) model: 6.67E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.69E-007
Mackay model : 3.74E-007
Octanol/air (Koa) model: 5.33E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.4578 E-12 cm3/molecule-sec
Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.878 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.72E-007 (Junge-Pankow, Mackay avg)
5.33E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.15 L/kg (MCI method)
Log Koc: 1.006 (MCI method)
Koc : 26.69 L/kg (Kow method)
Log Koc: 1.426 (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 = 0.756 (BCF = 5.697 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9820 days (HL = 0.1042 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.647 (BCF = 4.44)
Log BAF Arnot-Gobas method (upper trophic) = 0.647 (BAF = 4.44)
log Kow used: 1.65 (expkow database)
Volatilization from Water:
Henry LC: 4.02E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 15.75 hours
Half-Life from Model Lake : 256.6 hours (10.69 days)
Removal In Wastewater Treatment:
Total removal: 4.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 2.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.83 17.8 1000
Water 39.9 360 1000
Soil 57.1 720 1000
Sediment 0.0902 3.24e+003 0
Persistence Time: 322 hr