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CAS Number: 11095-43-5

SMILES : c1(scc2)c2cccc1



MOL WT : 134.20

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 2.99

Log Kow (Exper. database match) = 3.12

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

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

Boiling Pt (deg C): 240.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 36.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.099 (Modified Grain method)

VP (Pa, 25 deg C) : 13.2 (Modified Grain method)

MP (exp database): 31.5 deg C

BP (exp database): 221.5 deg C

VP (exp database): 2.39E-01 mm Hg (3.19E+001 Pa) at 25 deg C

Subcooled liquid VP: 0.277 mm Hg (25 deg C, exp database VP )

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 191.6

log Kow used: 3.12 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 130 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 101.76 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.86E-004 atm-m3/mole (2.90E+001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 9.124E-005 atm-m3/mole (9.245E+000 Pa-m3/mole)

VP: 0.099 mm Hg (source: MPBPVP)

WS: 192 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.12 (exp database)

Log Kaw used: -1.932 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.052

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6837

Biowin2 (Non-Linear Model) : 0.7508

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9026 (weeks )

Biowin4 (Primary Survey Model) : 3.6541 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3622

Biowin6 (MITI Non-Linear Model): 0.3481

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2635

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.2692

BioHC Half-Life (days) : 18.5874

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

Vapor pressure (liquid/subcooled): 36.9 Pa (0.277 mm Hg)

Log Koa (Koawin est ): 5.052

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

Mackay model : 8.12E-008

Octanol/air (Koa) model: 2.77E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.93E-006

Mackay model : 6.5E-006

Octanol/air (Koa) model: 2.21E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.0000 E-12 cm3/molecule-sec

Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.278 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.72E-006 (Junge-Pankow, Mackay avg)

2.21E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 847.4 L/kg (MCI method)

Log Koc: 2.928 (MCI method)

Koc : 509.9 L/kg (Kow method)

Log Koc: 2.707 (Kow method)

Experimental Log Koc: 3.48 (database)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.726 (BCF = 53.16 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2590 days (HL = 0.5509 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.937 (BCF = 86.45)

Log BAF Arnot-Gobas method (upper trophic) = 1.937 (BAF = 86.45)

log Kow used: 3.12 (expkow database)

Volatilization from Water:

Henry LC: 0.000286 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.554 hours

Half-Life from Model Lake : 135.9 hours (5.663 days)

Removal In Wastewater Treatment:

Total removal: 17.55 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 6.29 percent

Total to Air: 11.13 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.23 8.56 1000

Water 19.3 360 1000

Soil 78.8 720 1000

Sediment 0.592 3.24e+003 0

Persistence Time: 409 hr

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