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CAS Num: 013481-09-9

SMILES : O(CCCC1)C1Oc(ccc(c2)C)c2

CHEM : 2H-Pyran, tetrahydro-2-(4-methylphenoxy)-

MOL FOR: C12 H16 O2

MOL WT : 192.26

------------------------------ 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) = 3.65

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

Boiling Pt (deg C): 277.17 (Adapted Stein & Brown method)

Melting Pt (deg C): 47.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00404 (Modified Grain method)

VP (Pa, 25 deg C) : 0.539 (Modified Grain method)

Subcooled liquid VP: 0.0065 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 36.81

log Kow used: 3.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 46.09 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.35E-007 atm-m3/mole (5.42E-002 Pa-m3/mole)

Group Method: 1.12E-004 atm-m3/mole (1.13E+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: 2.776E-005 atm-m3/mole (2.813E+000 Pa-m3/mole)

VP: 0.00404 mm Hg (source: MPBPVP)

WS: 36.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.65 (KowWin est)

Log Kaw used: -4.660 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.310

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4952

Biowin2 (Non-Linear Model) : 0.4194

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6327 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5692 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5026

Biowin6 (MITI Non-Linear Model): 0.4490

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4372

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): 0.867 Pa (0.0065 mm Hg)

Log Koa (Koawin est ): 8.310

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

Mackay model : 3.46E-006

Octanol/air (Koa) model: 5.01E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000125

Mackay model : 0.000277

Octanol/air (Koa) model: 0.00399

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 49.0851 E-12 cm3/molecule-sec

Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.615 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000201 (Junge-Pankow, Mackay avg)

0.00399 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 413.6 L/kg (MCI method)

Log Koc: 2.617 (MCI method)

Koc : 811.6 L/kg (Kow method)

Log Koc: 2.909 (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 = 2.073 (BCF = 118.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1244 days (HL = 1.332 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.406 (BCF = 254.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.406 (BAF = 255)

log Kow used: 3.65 (estimated)

Volatilization from Water:

Henry LC: 5.35E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1519 hours (63.28 days)

Half-Life from Model Lake : 1.669E+004 hours (695.2 days)

Removal In Wastewater Treatment:

Total removal: 16.94 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 16.70 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.221 5.23 1000

Water 19.3 900 1000

Soil 80 1.8e+003 1000

Sediment 0.443 8.1e+003 0

Persistence Time: 1.04e+003 hr

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