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CAS Num: 000111-27-3
SMILES : OCCCCCC
CHEM : 1-Hexanol
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) = 1.82
Log Kow (Exper. database match) = 2.03
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 159.09 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.881 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 117 (Mean VP of Antoine & Grain methods)
MP (exp database): -44.6 deg C
BP (exp database): 157.6 deg C
VP (exp database): 9.28E-01 mm Hg (1.24E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6885
log Kow used: 2.03 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5900 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol (Exper. database match) = 6260 mg/L (25 deg C)
Exper. Ref: HANSCH,C ET AL. (1968)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7135.9 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: 1.94E-005 atm-m3/mole (1.97E+000 Pa-m3/mole)
Exper Database: 1.71E-05 atm-m3/mole (1.73E+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: 1.720E-005 atm-m3/mole (1.743E+000 Pa-m3/mole)
VP: 0.881 mm Hg (source: MPBPVP)
WS: 6.89E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (exp database)
Log Kaw used: -3.155 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.185
Log Koa (experimental database): 5.180
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9661
Biowin2 (Non-Linear Model) : 0.9892
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4317 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0988 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8168
Biowin6 (MITI Non-Linear Model): 0.9397
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7015
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): 124 Pa (0.928 mm Hg)
Log Koa (Exp database): 5.180
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.42E-008
Octanol/air (Koa) model: 3.72E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.76E-007
Mackay model : 1.94E-006
Octanol/air (Koa) model: 2.97E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.7161 E-12 cm3/molecule-sec
Half-Life = 1.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.210 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.41E-006 (Junge-Pankow, Mackay avg)
2.97E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.53 L/kg (MCI method)
Log Koc: 1.062 (MCI method)
Koc : 43.3 L/kg (Kow method)
Log Koc: 1.637 (Kow method)
Experimental Log Koc: 1.01 (database)
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 = 1.006 (BCF = 10.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8366 days (HL = 0.1457 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.971 (BCF = 9.347)
Log BAF Arnot-Gobas method (upper trophic) = 0.971 (BAF = 9.347)
log Kow used: 2.03 (expkow database)
Volatilization from Water:
Henry LC: 1.71E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 35.64 hours (1.485 days)
Half-Life from Model Lake : 473.6 hours (19.73 days)
Removal In Wastewater Treatment:
Total removal: 3.20 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.16 percent
Total to Air: 0.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.5 20.5 1000
Water 36.7 208 1000
Soil 59.8 416 1000
Sediment 0.0793 1.87e+003 0
Persistence Time: 243 hr