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CAS Number: 3080-69-1


CHEM : 1,3-Dioxane, 2-hexyl-4-methyl-

MOL FOR: C11 H22 O2

MOL WT : 186.30

------------------------------ 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) = 3.47

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

Boiling Pt (deg C): 237.72 (Adapted Stein & Brown method)

Melting Pt (deg C): 11.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.082 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 10.9 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 55.3

log Kow used: 3.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 189.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.15E-004 atm-m3/mole (2.18E+001 Pa-m3/mole)

Group Method: 1.07E-004 atm-m3/mole (1.08E+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: 3.635E-004 atm-m3/mole (3.683E+001 Pa-m3/mole)

VP: 0.082 mm Hg (source: MPBPVP)

WS: 55.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.47 (KowWin est)

Log Kaw used: -2.056 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.526

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0726

Biowin2 (Non-Linear Model) : 0.0095

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0685 (weeks )

Biowin4 (Primary Survey Model) : 3.8285 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4731

Biowin6 (MITI Non-Linear Model): 0.3393

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1865

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): 10.5 Pa (0.0785 mm Hg)

Log Koa (Koawin est ): 5.526

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

Mackay model : 2.87E-007

Octanol/air (Koa) model: 8.24E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.04E-005

Mackay model : 2.29E-005

Octanol/air (Koa) model: 6.59E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 41.4536 E-12 cm3/molecule-sec

Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.096 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.66E-005 (Junge-Pankow, Mackay avg)

6.59E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 142.6 L/kg (MCI method)

Log Koc: 2.154 (MCI method)

Koc : 460.5 L/kg (Kow method)

Log Koc: 2.663 (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 = 1.959 (BCF = 91.09 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1304 days (HL = 0.7406 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.194 (BCF = 156.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.194 (BAF = 156.4)

log Kow used: 3.47 (estimated)

Volatilization from Water:

Henry LC: 0.000215 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.11 hours

Half-Life from Model Lake : 170.2 hours (7.091 days)

Removal In Wastewater Treatment:

Total removal: 20.12 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.65 percent

Total to Air: 8.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.16 6.19 1000

Water 24.4 360 1000

Soil 74.2 720 1000

Sediment 0.182 3.24e+003 0

Persistence Time: 351 hr

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