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CAS Num: 005182-36-5

SMILES : O(C(CC(O1)(c(cccc2)c2)C)C)C1C

CHEM : 1,3-Dioxane, 2,4,6-trimethyl-4-phenyl-

MOL FOR: C13 H18 O2

MOL WT : 206.29

------------------------------ 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) = 3.11

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

Boiling Pt (deg C): 279.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.40 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00293 (Modified Grain method)

VP (Pa, 25 deg C) : 0.391 (Modified Grain method)

Subcooled liquid VP: 0.00586 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 90.26

log Kow used: 3.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 165.57 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.59E-006 atm-m3/mole (5.67E-001 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: 8.811E-006 atm-m3/mole (8.928E-001 Pa-m3/mole)

VP: 0.00293 mm Hg (source: MPBPVP)

WS: 90.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.11 (KowWin est)

Log Kaw used: -3.641 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.751

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.1012

Biowin2 (Non-Linear Model) : 0.0012

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5359 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3821 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2559

Biowin6 (MITI Non-Linear Model): 0.0686

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5514

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): 0.781 Pa (0.00586 mm Hg)

Log Koa (Koawin est ): 6.751

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

Mackay model : 3.84E-006

Octanol/air (Koa) model: 1.38E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000139

Mackay model : 0.000307

Octanol/air (Koa) model: 0.000111

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.7834 E-12 cm3/molecule-sec

Half-Life = 0.347 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.170 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000223 (Junge-Pankow, Mackay avg)

0.000111 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 361.3 L/kg (MCI method)

Log Koc: 2.558 (MCI method)

Koc : 291.2 L/kg (Kow method)

Log Koc: 2.464 (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 = 1.717 (BCF = 52.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2984 days (HL = 0.5031 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.913 (BCF = 81.85)

Log BAF Arnot-Gobas method (upper trophic) = 1.913 (BAF = 81.85)

log Kow used: 3.11 (estimated)

Volatilization from Water:

Henry LC: 5.59E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 151.9 hours (6.329 days)

Half-Life from Model Lake : 1778 hours (74.06 days)

Removal In Wastewater Treatment:

Total removal: 7.03 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.60 percent

Total to Air: 0.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.373 8.34 1000

Water 19.6 900 1000

Soil 79.7 1.8e+003 1000

Sediment 0.395 8.1e+003 0

Persistence Time: 999 hr

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