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CAS Number: 64742-94-5

SMILES : c12ccccc1cccc2

CHEM : Solvent naphtha (petroleum), heavy arom.

MOL FOR: C10 H8

MOL WT : 128.18

------------------------------ 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) = 3.17

Log Kow (Exper. database match) = 3.30

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 231.64 (Adapted Stein & Brown method)

Melting Pt (deg C): 5.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0404 (Modified Grain method)

VP (Pa, 25 deg C) : 5.38 (Modified Grain method)

MP (exp database): 80.2 deg C

BP (exp database): 217.9 deg C

VP (exp database): 8.50E-02 mm Hg (1.13E+001 Pa) at 25 deg C

Subcooled liquid VP: 0.299 mm Hg (25 deg C, exp database VP )

: 39.8 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 142.1

log Kow used: 3.30 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 31 mg/L (25 deg C)

Exper. Ref: PEARLMAN,RS ET AL. (1984)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 38.923 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.26E-004 atm-m3/mole (5.33E+001 Pa-m3/mole)

Group Method: 3.70E-004 atm-m3/mole (3.75E+001 Pa-m3/mole)

Exper Database: 4.40E-04 atm-m3/mole (4.46E+001 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: 4.795E-005 atm-m3/mole (4.859E+000 Pa-m3/mole)

VP: 0.0404 mm Hg (source: MPBPVP)

WS: 142 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.30 (exp database)

Log Kaw used: -1.745 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.045

Log Koa (experimental database): 5.190

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0057

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3300 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3200 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3966

Biowin6 (MITI Non-Linear Model): 0.4468

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1909

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.7451

BioHC Half-Life (days) : 5.5599

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 39.9 Pa (0.299 mm Hg)

Log Koa (Exp database): 5.190

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 7.53E-008

Octanol/air (Koa) model: 3.8E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.72E-006

Mackay model : 6.02E-006

Octanol/air (Koa) model: 3.04E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.6000 E-12 cm3/molecule-sec

Half-Life = 0.495 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.942 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.37E-006 (Junge-Pankow, Mackay avg)

3.04E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1544 L/kg (MCI method)

Log Koc: 3.189 (MCI method)

Koc : 730.6 L/kg (Kow method)

Log Koc: 2.864 (Kow method)

Experimental Log Koc: 2.96 (database)

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 = 1.844 (BCF = 69.88 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6560 days (HL = 4.529 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.249 (BCF = 177.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.249 (BAF = 177.4)

log Kow used: 3.30 (expkow database)

Volatilization from Water:

Henry LC: 0.00044 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.662 hours

Half-Life from Model Lake : 124 hours (5.165 days)

Removal In Wastewater Treatment:

Total removal: 23.60 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 8.33 percent

Total to Air: 15.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.889 11.9 1000

Water 11.5 900 1000

Soil 86.6 1.8e+003 1000

Sediment 0.998 8.1e+003 0

Persistence Time: 873 hr

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