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CAS Num: 000123-31-9
SMILES : Oc(ccc(O)c1)c1
CHEM : 1,4-Benzenediol
MOL FOR: C6 H6 O2
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:
Quinone/Hydroquinone
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