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CAS Num: 017874-34-9

SMILES : O=C1C(C)=Cc2cc(C)cc(C(C)(C)C)c2O1

CHEM : 2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-

MOL FOR: C15 H18 O2

MOL WT : 230.31

------------------------------ 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) = 4.52

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

Boiling Pt (deg C): 355.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 113.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.33E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00178 (Modified Grain method)

Subcooled liquid VP: 9.96E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0133 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.209

log Kow used: 4.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.7722 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.10E-005 atm-m3/mole (3.14E+000 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: 9.576E-007 atm-m3/mole (9.703E-002 Pa-m3/mole)

VP: 1.33E-005 mm Hg (source: MPBPVP)

WS: 4.21 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.52 (KowWin est)

Log Kaw used: -2.897 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.417

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6828

Biowin2 (Non-Linear Model) : 0.9353

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5435 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5224 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5041

Biowin6 (MITI Non-Linear Model): 0.3488

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2807

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): 0.0133 Pa (9.96E-005 mm Hg)

Log Koa (Koawin est ): 7.417

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

Mackay model : 0.000226

Octanol/air (Koa) model: 6.41E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00809

Mackay model : 0.0178

Octanol/air (Koa) model: 0.000513

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.9331 E-12 cm3/molecule-sec

Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.297 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec

Half-Life = 0.084 Days (at 7E11 mol/cm3)

Half-Life = 2.015 Hrs

Fraction sorbed to airborne particulates (phi):

0.0129 (Junge-Pankow, Mackay avg)

0.000513 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2302 L/kg (MCI method)

Log Koc: 3.362 (MCI method)

Koc : 2289 L/kg (Kow method)

Log Koc: 3.360 (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 = 2.647 (BCF = 443.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0256 days (HL = 0.9427 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.551 (BCF = 355.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.551 (BAF = 355.9)

log Kow used: 4.52 (estimated)

Volatilization from Water:

Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 30.21 hours (1.259 days)

Half-Life from Model Lake : 456.8 hours (19.03 days)

Removal In Wastewater Treatment:

Total removal: 57.50 percent

Total biodegradation: 0.53 percent

Total sludge adsorption: 56.31 percent

Total to Air: 0.67 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0802 1.54 1000

Water 15.8 900 1000

Soil 82.1 1.8e+003 1000

Sediment 2.06 8.1e+003 0

Persistence Time: 1.04e+003 hr

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