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CAS Num: 000123-31-9

SMILES : Oc(ccc(O)c1)c1

CHEM : 1,4-Benzenediol


MOL WT : 110.11

------------------------------ 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) = 1.03

Log Kow (Exper. database match) = 0.59

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 229.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 45.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.64E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00219 (Modified Grain method)

MP (exp database): 172.3 deg C

BP (exp database): 287 deg C

VP (exp database): 2.40E-05 mm Hg (3.20E-003 Pa) at 25 deg C

Subcooled liquid VP: 0.000687 mm Hg (25 deg C, exp database VP )

: 0.0916 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.295e+005

log Kow used: 0.59 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 7.2e+004 mg/L (25 deg C)

Exper. Ref: GRANGER,FS & NELSON,JM (1921)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.1003e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Phenols, Poly

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.83E-011 atm-m3/mole (5.91E-006 Pa-m3/mole)

Group Method: 8.10E-011 atm-m3/mole (8.21E-006 Pa-m3/mole)

Exper Database: 4.73E-11 atm-m3/mole (4.79E-006 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: 1.835E-011 atm-m3/mole (1.859E-006 Pa-m3/mole)

VP: 1.64E-005 mm Hg (source: MPBPVP)

WS: 1.3E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.59 (exp database)

Log Kaw used: -8.714 (exp database)

Log Koa (KOAWIN v1.10 estimate): 9.304

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9267

Biowin2 (Non-Linear Model) : 0.9631

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0686 (weeks )

Biowin4 (Primary Survey Model) : 3.7683 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5459

Biowin6 (MITI Non-Linear Model): 0.6909

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6158

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): 0.0916 Pa (0.000687 mm Hg)

Log Koa (Koawin est ): 9.304

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.28E-005

Octanol/air (Koa) model: 0.000494

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00118

Mackay model : 0.00261

Octanol/air (Koa) model: 0.038

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.2235 E-12 cm3/molecule-sec

Half-Life = 0.461 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.527 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0019 (Junge-Pankow, Mackay avg)

0.038 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 240.5 L/kg (MCI method)

Log Koc: 2.381 (MCI method)

Koc : 38.47 L/kg (Kow method)

Log Koc: 1.585 (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) = -1.9458 days (HL = 0.01133 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.008 (BCF = 1.019)

Log BAF Arnot-Gobas method (upper trophic) = 0.008 (BAF = 1.019)

log Kow used: 0.59 (expkow database)

Volatilization from Water:

Henry LC: 4.73E-011 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.299E+007 hours (5.412E+005 days)

Half-Life from Model Lake : 1.417E+008 hours (5.904E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.00087 11.1 1000

Water 17.5 360 1000

Soil 82.3 720 1000

Sediment 0.192 3.24e+003 0

Persistence Time: 766 hr

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