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CAS Number: 7469-77-4
SMILES : c(ccc1c(O)c2C)cc1cc2
CHEM : 2-Methyl-1-naphthalenol
MOL FOR: C11 H10 O1
MOL WT : 158.20
------------------------------ 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) = 3.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00021 (Modified Grain method)
VP (Pa, 25 deg C) : 0.028 (Modified Grain method)
Subcooled liquid VP: 0.000729 mm Hg (25 deg C, Mod-Grain method)
: 0.0972 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 457
log Kow used: 3.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 407.34 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.04E-008 atm-m3/mole (6.12E-003 Pa-m3/mole)
Group Method: 4.88E-008 atm-m3/mole (4.95E-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: 9.565E-008 atm-m3/mole (9.692E-003 Pa-m3/mole)
VP: 0.00021 mm Hg (source: MPBPVP)
WS: 457 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.24 (KowWin est)
Log Kaw used: -5.607 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.847
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8427
Biowin2 (Non-Linear Model) : 0.9045
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8311 (weeks )
Biowin4 (Primary Survey Model) : 3.5907 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3965
Biowin6 (MITI Non-Linear Model): 0.3717
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0275
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): 0.0972 Pa (0.000729 mm Hg)
Log Koa (Koawin est ): 8.847
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E-005
Octanol/air (Koa) model: 0.000173
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00111
Mackay model : 0.00246
Octanol/air (Koa) model: 0.0136
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 132.8242 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.966 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00179 (Junge-Pankow, Mackay avg)
0.0136 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3314 L/kg (MCI method)
Log Koc: 3.520 (MCI method)
Koc : 765.8 L/kg (Kow method)
Log Koc: 2.884 (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 = 1.802 (BCF = 63.41 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4555 days (HL = 0.3504 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.907 (BCF = 80.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.907 (BAF = 80.77)
log Kow used: 3.24 (estimated)
Volatilization from Water:
Henry LC: 4.88E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.509E+004 hours (628.8 days)
Half-Life from Model Lake : 1.647E+005 hours (6864 days)
Removal In Wastewater Treatment:
Total removal: 8.34 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.19 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 0.155 1.93 1000
Water 22.5 360 1000
Soil 75 720 1000
Sediment 2.34 3.24e+003 0
Persistence Time: 511 hr