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CAS Num: 000091-60-1
SMILES : Sc(ccc(c1ccc2)c2)c1
CHEM : 2-Naphthalenethiol
MOL FOR: C10 H8 S1
MOL WT : 160.24
------------------------------ 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) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 287.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00108 (Modified Grain method)
VP (Pa, 25 deg C) : 0.143 (Modified Grain method)
MP (exp database): 81 deg C
BP (exp database): 288 deg C
Subcooled liquid VP: 0.00368 mm Hg (25 deg C, Mod-Grain method)
: 0.491 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 34.4
log Kow used: 3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7941 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.10E-005 atm-m3/mole (5.17E+000 Pa-m3/mole)
Group Method: 2.34E-005 atm-m3/mole (2.37E+000 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: 6.619E-006 atm-m3/mole (6.707E-001 Pa-m3/mole)
VP: 0.00108 mm Hg (source: MPBPVP)
WS: 34.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -2.681 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.541
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6713
Biowin2 (Non-Linear Model) : 0.6755
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8451 (weeks )
Biowin4 (Primary Survey Model) : 3.6166 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2930
Biowin6 (MITI Non-Linear Model): 0.2211
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1681
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): 0.491 Pa (0.00368 mm Hg)
Log Koa (Koawin est ): 6.541
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.11E-006
Octanol/air (Koa) model: 8.53E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000221
Mackay model : 0.000489
Octanol/air (Koa) model: 6.82E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.3874 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.024 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000355 (Junge-Pankow, Mackay avg)
6.82E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2478 L/kg (MCI method)
Log Koc: 3.394 (MCI method)
Koc : 2237 L/kg (Kow method)
Log Koc: 3.350 (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 = 2.215 (BCF = 164 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3798 days (HL = 2.398 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.638 (BCF = 434.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.639 (BAF = 435)
log Kow used: 3.86 (estimated)
Volatilization from Water:
Henry LC: 2.34E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 32.96 hours (1.374 days)
Half-Life from Model Lake : 465.8 hours (19.41 days)
Removal In Wastewater Treatment:
Total removal: 24.95 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.71 percent
Total to Air: 0.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.223 2.05 1000
Water 23.1 360 1000
Soil 74.9 720 1000
Sediment 1.84 3.24e+003 0
Persistence Time: 460 hr