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CAS Number: 5420-89-3
SMILES : CC1C(OC(O1)c2ccc(cc2)OC)C
CHEM : 2-(4-methoxyphenyl)-4,5-dimethyl-1,3-dioxolane
MOL FOR: C12 H16 O3
MOL WT : 208.26
------------------------------ 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) = 2.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00183 (Modified Grain method)
VP (Pa, 25 deg C) : 0.243 (Modified Grain method)
Subcooled liquid VP: 0.00396 mm Hg (25 deg C, Mod-Grain method)
: 0.528 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 481.8
log Kow used: 2.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 395.07 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.88E-007 atm-m3/mole (1.90E-002 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: 1.041E-006 atm-m3/mole (1.055E-001 Pa-m3/mole)
VP: 0.00183 mm Hg (source: MPBPVP)
WS: 482 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.24 (KowWin est)
Log Kaw used: -5.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.354
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0856
Biowin2 (Non-Linear Model) : 0.0104
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6635 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6049 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3400
Biowin6 (MITI Non-Linear Model): 0.1376
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0089
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): 0.528 Pa (0.00396 mm Hg)
Log Koa (Koawin est ): 7.354
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.68E-006
Octanol/air (Koa) model: 5.55E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000205
Mackay model : 0.000454
Octanol/air (Koa) model: 0.000444
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.2172 E-12 cm3/molecule-sec
Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.556 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00033 (Junge-Pankow, Mackay avg)
0.000444 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 85.56 L/kg (MCI method)
Log Koc: 1.932 (MCI method)
Koc : 109.4 L/kg (Kow method)
Log Koc: 2.039 (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 = 1.147 (BCF = 14.03 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5622 days (HL = 0.274 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.200 (BCF = 15.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.200 (BAF = 15.85)
log Kow used: 2.24 (estimated)
Volatilization from Water:
Henry LC: 1.88E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4496 hours (187.3 days)
Half-Life from Model Lake : 4.917E+004 hours (2049 days)
Removal In Wastewater Treatment:
Total removal: 2.55 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.44 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.229 5.11 1000
Water 24.6 900 1000
Soil 75 1.8e+003 1000
Sediment 0.148 8.1e+003 0
Persistence Time: 946 hr