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CAS Num: 003583-00-4

SMILES : O(CC(C(O1)C(C)C)(C)C)C1

CHEM : 1,3-Dioxane, 5,5-dimethyl-4-(1-methylethyl)-

MOL FOR: C9 H18 O2

MOL WT : 158.24

------------------------------ 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) = 2.38

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

Boiling Pt (deg C): 176.58 (Adapted Stein & Brown method)

Melting Pt (deg C): -13.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.55 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 206 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 645.3

log Kow used: 2.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4688.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.22E-004 atm-m3/mole (1.24E+001 Pa-m3/mole)

Group Method: 4.06E-004 atm-m3/mole (4.11E+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: 5.001E-004 atm-m3/mole (5.067E+001 Pa-m3/mole)

VP: 1.55 mm Hg (source: MPBPVP)

WS: 645 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.38 (KowWin est)

Log Kaw used: -2.302 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.682

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2064

Biowin2 (Non-Linear Model) : 0.0004

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6200 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4465 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3148

Biowin6 (MITI Non-Linear Model): 0.1771

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6974

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): 188 Pa (1.41 mm Hg)

Log Koa (Koawin est ): 4.682

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

Mackay model : 1.6E-008

Octanol/air (Koa) model: 1.18E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.76E-007

Mackay model : 1.28E-006

Octanol/air (Koa) model: 9.44E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.3852 E-12 cm3/molecule-sec

Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.090 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.26E-007 (Junge-Pankow, Mackay avg)

9.44E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 30.42 L/kg (MCI method)

Log Koc: 1.483 (MCI method)

Koc : 114.9 L/kg (Kow method)

Log Koc: 2.060 (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 = 1.238 (BCF = 17.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5616 days (HL = 0.2744 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.312 (BCF = 20.52)

Log BAF Arnot-Gobas method (upper trophic) = 1.312 (BAF = 20.52)

log Kow used: 2.38 (estimated)

Volatilization from Water:

Henry LC: 0.000122 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.321 hours

Half-Life from Model Lake : 185.3 hours (7.722 days)

Removal In Wastewater Treatment:

Total removal: 8.43 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.58 percent

Total to Air: 5.75 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.44 8.18 1000

Water 34.5 900 1000

Soil 63.9 1.8e+003 1000

Sediment 0.116 8.1e+003 0

Persistence Time: 451 hr

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