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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:
Phenols
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