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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

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