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CAS Number: 1120363-98-5

SMILES : CCC1C(CCC(O1)(C)CC)C(C)C

CHEM : 2,6-diethyl-5-isopropyl-2-methyl-tetrahydropyran

MOL FOR: C13 H26 O1

MOL WT : 198.35

------------------------------ 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) = 5.03

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

Boiling Pt (deg C): 225.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 7.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.154 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 20.6 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2.28

log Kow used: 5.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20.714 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.08E-003 atm-m3/mole (1.09E+002 Pa-m3/mole)

Group Method: 6.00E-003 atm-m3/mole (6.08E+002 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: 1.763E-002 atm-m3/mole (1.786E+003 Pa-m3/mole)

VP: 0.154 mm Hg (source: MPBPVP)

WS: 2.28 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.03 (KowWin est)

Log Kaw used: -1.355 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.385

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1218

Biowin2 (Non-Linear Model) : 0.0070

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5400 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3984 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3057

Biowin6 (MITI Non-Linear Model): 0.1373

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4283

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): 19.3 Pa (0.145 mm Hg)

Log Koa (Koawin est ): 6.385

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

Mackay model : 1.55E-007

Octanol/air (Koa) model: 5.96E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.6E-006

Mackay model : 1.24E-005

Octanol/air (Koa) model: 4.77E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.8968 E-12 cm3/molecule-sec

Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.678 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.01E-006 (Junge-Pankow, Mackay avg)

4.77E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1342 L/kg (MCI method)

Log Koc: 3.128 (MCI method)

Koc : 4138 L/kg (Kow method)

Log Koc: 3.617 (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 = 2.983 (BCF = 960.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4774 days (HL = 3.002 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.037 (BCF = 1090)

Log BAF Arnot-Gobas method (upper trophic) = 3.057 (BAF = 1141)

log Kow used: 5.03 (estimated)

Volatilization from Water:

Henry LC: 0.00108 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.201 hours

Half-Life from Model Lake : 142.1 hours (5.921 days)

Removal In Wastewater Treatment:

Total removal: 81.24 percent

Total biodegradation: 0.62 percent

Total sludge adsorption: 74.27 percent

Total to Air: 6.35 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.787 7.36 1000

Water 12.2 900 1000

Soil 86.1 1.8e+003 1000

Sediment 0.91 8.1e+003 0

Persistence Time: 731 hr

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