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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:


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

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