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CAS Number: 7522-79-4

SMILES : c(ccc1c2)cc1oc2C=C


MOL FOR: C10 H8 O1

MOL WT : 144.17

------------------------------ 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) = 3.44

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

Boiling Pt (deg C): 235.10 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0557 (Modified Grain method)

VP (Pa, 25 deg C) : 7.43 (Modified Grain method)

Subcooled liquid VP: 0.0569 mm Hg (25 deg C, Mod-Grain method)

: 7.59 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 92.67

log Kow used: 3.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 42.876 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.69E-004 atm-m3/mole (2.73E+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: 1.140E-004 atm-m3/mole (1.155E+001 Pa-m3/mole)

VP: 0.0557 mm Hg (source: MPBPVP)

WS: 92.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.44 (KowWin est)

Log Kaw used: -1.959 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.399

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6789

Biowin2 (Non-Linear Model) : 0.7234

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8806 (weeks )

Biowin4 (Primary Survey Model) : 3.6397 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3429

Biowin6 (MITI Non-Linear Model): 0.2788

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1384

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): 7.59 Pa (0.0569 mm Hg)

Log Koa (Koawin est ): 5.399

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

Mackay model : 3.95E-007

Octanol/air (Koa) model: 6.15E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.43E-005

Mackay model : 3.16E-005

Octanol/air (Koa) model: 4.92E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.3678 E-12 cm3/molecule-sec

Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.092 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Fraction sorbed to airborne particulates (phi):

2.3E-005 (Junge-Pankow, Mackay avg)

4.92E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2593 L/kg (MCI method)

Log Koc: 3.414 (MCI method)

Koc : 966.4 L/kg (Kow method)

Log Koc: 2.985 (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 = 1.937 (BCF = 86.53 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1558 days (HL = 0.6985 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.164 (BCF = 146)

Log BAF Arnot-Gobas method (upper trophic) = 2.165 (BAF = 146.1)

log Kow used: 3.44 (estimated)

Volatilization from Water:

Henry LC: 0.000269 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.839 hours

Half-Life from Model Lake : 142.6 hours (5.94 days)

Removal In Wastewater Treatment:

Total removal: 21.13 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 10.95 percent

Total to Air: 10.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.454 3.17 1000

Water 18.5 360 1000

Soil 79.5 720 1000

Sediment 1.54 3.24e+003 0

Persistence Time: 426 hr

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