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CAS Number: 135-19-3
SMILES : Oc(ccc(c1ccc2)c2)c1
CHEM : 2-Naphthalenol
MOL FOR: C10 H8 O1
MOL WT : 144.17
------------------------------ 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) = 2.69
Log Kow (Exper. database match) = 2.70
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000164 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0218 (Modified Grain method)
MP (exp database): 123 deg C
BP (exp database): 285 deg C
VP (exp database): 3.20E-04 mm Hg (4.27E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.00298 mm Hg (25 deg C, exp database VP )
: 0.397 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1512
log Kow used: 2.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 755 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1244.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.47E-008 atm-m3/mole (5.55E-003 Pa-m3/mole)
Group Method: 4.55E-008 atm-m3/mole (4.62E-003 Pa-m3/mole)
Exper Database: 2.74E-08 atm-m3/mole (2.78E-003 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: 2.058E-008 atm-m3/mole (2.085E-003 Pa-m3/mole)
VP: 0.000164 mm Hg (source: MPBPVP)
WS: 1.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.70 (exp database)
Log Kaw used: -5.951 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.651
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7947
Biowin2 (Non-Linear Model) : 0.8665
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9369 (weeks )
Biowin4 (Primary Survey Model) : 3.6794 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4050
Biowin6 (MITI Non-Linear Model): 0.4238
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2488
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): 0.397 Pa (0.00298 mm Hg)
Log Koa (Koawin est ): 8.651
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.55E-006
Octanol/air (Koa) model: 0.00011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000273
Mackay model : 0.000604
Octanol/air (Koa) model: 0.00872
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.1400 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):
0.000438 (Junge-Pankow, Mackay avg)
0.00872 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1984 L/kg (MCI method)
Log Koc: 3.297 (MCI method)
Koc : 384.9 L/kg (Kow method)
Log Koc: 2.585 (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 v3.01):
Log BCF from regression-based method = 1.448 (BCF = 28.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4088 days (HL = 0.3901 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.597 (BCF = 39.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.597 (BAF = 39.55)
log Kow used: 2.70 (expkow database)
Volatilization from Water:
Henry LC: 2.74E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.566E+004 hours (1069 days)
Half-Life from Model Lake : 2.8E+005 hours (1.167E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.81 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.70 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 0.114 1.51 1000
Water 22.3 360 1000
Soil 76.1 720 1000
Sediment 1.45 3.24e+003 0
Persistence Time: 519 hr