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CAS Num: 069367-40-4

SMILES : O(C(OCC1(C)C)c(ccc(O)c2OCC)c2)C1

CHEM : Phenol, 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2-ethoxy-

MOL FOR: C14 H20 O4

MOL WT : 252.31

------------------------------ 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) = 2.52

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

Boiling Pt (deg C): 351.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 125.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.23E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000431 (Modified Grain method)

Subcooled liquid VP: 3.25E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00433 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 160.2

log Kow used: 2.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2598.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 3.44E-011 atm-m3/mole (3.49E-006 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: 6.694E-009 atm-m3/mole (6.782E-004 Pa-m3/mole)

VP: 3.23E-006 mm Hg (source: MPBPVP)

WS: 160 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.52 (KowWin est)

Log Kaw used: -8.852 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.372

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0035

Biowin2 (Non-Linear Model) : 0.0025

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4104 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4276 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3965

Biowin6 (MITI Non-Linear Model): 0.2353

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4599

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): 0.00433 Pa (3.25E-005 mm Hg)

Log Koa (Koawin est ): 11.372

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

Mackay model : 0.000692

Octanol/air (Koa) model: 0.0578

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0244

Mackay model : 0.0525

Octanol/air (Koa) model: 0.822

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 62.8860 E-12 cm3/molecule-sec

Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.041 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0384 (Junge-Pankow, Mackay avg)

0.822 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 331.3 L/kg (MCI method)

Log Koc: 2.520 (MCI method)

Koc : 229.4 L/kg (Kow method)

Log Koc: 2.361 (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 = 1.333 (BCF = 21.53 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4346 days (HL = 0.03676 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.998 (BCF = 9.945)

Log BAF Arnot-Gobas method (upper trophic) = 0.998 (BAF = 9.945)

log Kow used: 2.52 (estimated)

Volatilization from Water:

Henry LC: 3.44E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.703E+007 hours (1.126E+006 days)

Half-Life from Model Lake : 2.949E+008 hours (1.229E+007 days)

Removal In Wastewater Treatment:

Total removal: 3.15 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.05 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.000273 4.08 1000

Water 13.2 900 1000

Soil 86.5 1.8e+003 1000

Sediment 0.246 8.1e+003 0

Persistence Time: 1.76e+003 hr

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