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CAS Number: 83-56-7
SMILES : Oc(c(c(c(O)cc1)cc2)c1)c2
CHEM : 1,5-Naphthalenediol
MOL FOR: C10 H8 O2
MOL WT : 160.17
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.21
Log Kow (Exper. database match) = 1.94
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 325.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.26E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.68E-005 (Modified Grain method)
MP (exp database): 262 dec deg C
Subcooled liquid VP: 4.95E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0066 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5725
log Kow used: 1.94 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 165 mg/L (20 deg C)
Exper. Ref: KORENMAN,YI ET AL. (1980)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7989.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.69E-012 atm-m3/mole (5.77E-007 Pa-m3/mole)
Group Method: 5.60E-012 atm-m3/mole (5.68E-007 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: 4.638E-012 atm-m3/mole (4.700E-007 Pa-m3/mole)
VP: 1.26E-007 mm Hg (source: MPBPVP)
WS: 5.73E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.94 (exp database)
Log Kaw used: -9.633 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.573
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9029
Biowin2 (Non-Linear Model) : 0.9277
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9580 (weeks )
Biowin4 (Primary Survey Model) : 3.6960 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4134
Biowin6 (MITI Non-Linear Model): 0.4012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4249
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0066 Pa (4.95E-005 mm Hg)
Log Koa (Koawin est ): 11.573
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000455
Octanol/air (Koa) model: 0.0918
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0162
Mackay model : 0.0351
Octanol/air (Koa) model: 0.88
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0256 (Junge-Pankow, Mackay avg)
0.88 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2653 L/kg (MCI method)
Log Koc: 3.424 (MCI method)
Koc : 214.7 L/kg (Kow method)
Log Koc: 2.332 (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 v3.01):
Log BCF from regression-based method = 0.947 (BCF = 8.851 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4225 days (HL = 0.0378 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.704 (BCF = 5.057)
Log BAF Arnot-Gobas method (upper trophic) = 0.704 (BAF = 5.057)
log Kow used: 1.94 (expkow database)
Volatilization from Water:
Henry LC: 5.6E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.323E+008 hours (5.513E+006 days)
Half-Life from Model Lake : 1.443E+009 hours (6.014E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.10 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 0.000195 1.28 1000
Water 15.9 360 1000
Soil 82.8 720 1000
Sediment 1.35 3.24e+003 0
Persistence Time: 791 hr