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CAS Number: 63253-24-7

SMILES : Oc1ccc(cc1OC)C2OC(C)C(C)O2

CHEM : 4-(4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxyphenol

MOL FOR: C12 H16 O4

MOL WT : 224.26

------------------------------ 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) = 1.51

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

Boiling Pt (deg C): 329.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 103.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.05E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00274 (Modified Grain method)

Subcooled liquid VP: 0.000121 mm Hg (25 deg C, Mod-Grain method)

: 0.0161 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1688

log Kow used: 1.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12093 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.95E-011 atm-m3/mole (1.98E-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: 3.584E-009 atm-m3/mole (3.631E-004 Pa-m3/mole)

VP: 2.05E-005 mm Hg (source: MPBPVP)

WS: 1.69E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.51 (KowWin est)

Log Kaw used: -9.098 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.608

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1938

Biowin2 (Non-Linear Model) : 0.0203

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6845 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6215 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3484

Biowin6 (MITI Non-Linear Model): 0.1268

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1673

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): 0.0161 Pa (0.000121 mm Hg)

Log Koa (Koawin est ): 10.608

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

Mackay model : 0.000186

Octanol/air (Koa) model: 0.00995

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00667

Mackay model : 0.0147

Octanol/air (Koa) model: 0.443

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.6019 E-12 cm3/molecule-sec

Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.153 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0107 (Junge-Pankow, Mackay avg)

0.443 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 112.1 L/kg (MCI method)

Log Koc: 2.050 (MCI method)

Koc : 63.37 L/kg (Kow method)

Log Koc: 1.802 (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 = 0.661 (BCF = 4.584 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5686 days (HL = 0.027 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.387 (BCF = 2.439)

Log BAF Arnot-Gobas method (upper trophic) = 0.387 (BAF = 2.439)

log Kow used: 1.51 (estimated)

Volatilization from Water:

Henry LC: 1.95E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.496E+007 hours (1.873E+006 days)

Half-Life from Model Lake : 4.905E+008 hours (2.044E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.98 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.88 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 0.000165 4.31 1000

Water 16.7 900 1000

Soil 83.2 1.8e+003 1000

Sediment 0.122 8.1e+003 0

Persistence Time: 1.62e+003 hr

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