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CAS Number: 20013-75-6

SMILES : CC1=Cc2c(CC1)c(cc3c2c(co3)C)C

CHEM :

MOL FOR: C15 H16 O1

MOL WT : 212.29

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 5.93

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

Boiling Pt (deg C): 324.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 95.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000111 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0149 (Modified Grain method)

Subcooled liquid VP: 0.00054 mm Hg (25 deg C, Mod-Grain method)

: 0.0719 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.326

log Kow used: 5.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.4751 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 3.92E-004 atm-m3/mole (3.97E+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: 9.511E-005 atm-m3/mole (9.637E+000 Pa-m3/mole)

VP: 0.000111 mm Hg (source: MPBPVP)

WS: 0.326 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.93 (KowWin est)

Log Kaw used: -1.795 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.725

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8105

Biowin2 (Non-Linear Model) : 0.8488

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5055 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3359 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1506

Biowin6 (MITI Non-Linear Model): 0.0699

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4932

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): 0.072 Pa (0.00054 mm Hg)

Log Koa (Koawin est ): 7.725

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

Mackay model : 4.17E-005

Octanol/air (Koa) model: 1.3E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0015

Mackay model : 0.00332

Octanol/air (Koa) model: 0.00104

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 284.8681 E-12 cm3/molecule-sec

Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.034 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 18.599 Min

Fraction sorbed to airborne particulates (phi):

0.00241 (Junge-Pankow, Mackay avg)

0.00104 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.939E+004 L/kg (MCI method)

Log Koc: 4.595 (MCI method)

Koc : 1.4E+005 L/kg (Kow method)

Log Koc: 5.146 (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 v3.01):

Log BCF from regression-based method = 3.580 (BCF = 3799 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4501 days (HL = 2.819 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.988 (BCF = 972.4)

Log BAF Arnot-Gobas method (upper trophic) = 3.112 (BAF = 1293)

log Kow used: 5.93 (estimated)

Volatilization from Water:

Henry LC: 0.000392 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.663 hours

Half-Life from Model Lake : 162.1 hours (6.755 days)

Removal In Wastewater Treatment:

Total removal: 91.91 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 90.74 percent

Total to Air: 0.41 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0134 0.231 1000

Water 8.41 900 1000

Soil 73.7 1.8e+003 1000

Sediment 17.9 8.1e+003 0

Persistence Time: 1.17e+003 hr

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