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CAS Number: 629-11-8
SMILES : OCCCCCCO
CHEM : 1,6-Hexanediol
MOL FOR: C6 H14 O2
MOL WT : 118.18
------------------------------ 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) = 0.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00128 (Modified Grain method)
VP (Pa, 25 deg C) : 0.171 (Modified Grain method)
MP (exp database): 45 deg C
BP (exp database): 250 deg C
VP (exp database): 5.00E-04 mm Hg (6.67E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.000788 mm Hg (25 deg C, exp database VP )
: 0.105 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.265e+004
log Kow used: 0.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.005e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.06E-007 atm-m3/mole (4.11E-002 Pa-m3/mole)
Group Method: 2.23E-010 atm-m3/mole (2.26E-005 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: 8.788E-009 atm-m3/mole (8.904E-004 Pa-m3/mole)
VP: 0.00128 mm Hg (source: MPBPVP)
WS: 2.27E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.76 (KowWin est)
Log Kaw used: -4.780 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.540
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0087
Biowin2 (Non-Linear Model) : 0.9725
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2580 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9361 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9793
Biowin6 (MITI Non-Linear Model): 0.9759
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2576
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): 0.105 Pa (0.000788 mm Hg)
Log Koa (Koawin est ): 5.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.86E-005
Octanol/air (Koa) model: 8.51E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00103
Mackay model : 0.00228
Octanol/air (Koa) model: 6.81E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.9739 E-12 cm3/molecule-sec
Half-Life = 0.765 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.185 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00165 (Junge-Pankow, Mackay avg)
6.81E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.01 L/kg (MCI method)
Log Koc: 0.004 (MCI method)
Koc : 3.331 L/kg (Kow method)
Log Koc: 0.523 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5831 days (HL = 0.02612 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.080 (BCF = 1.202)
Log BAF Arnot-Gobas method (upper trophic) = 0.080 (BAF = 1.202)
log Kow used: 0.76 (estimated)
Volatilization from Water:
Henry LC: 4.06E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1569 hours (65.37 days)
Half-Life from Model Lake : 1.721E+004 hours (716.9 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.54 18.4 1000
Water 40.9 208 1000
Soil 56.5 416 1000
Sediment 0.0723 1.87e+003 0
Persistence Time: 255 hr