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CAS Number: 101-90-6
SMILES : O(C1COc(cc(OCC(O2)C2)cc3)c3)C1
CHEM : Oxirane, 2,2 -[1,3-phenylenebis(oxymethylene)]bis-
MOL FOR: C12 H14 O4
MOL WT : 222.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000782 (Modified Grain method)
VP (Pa, 25 deg C) : 0.104 (Modified Grain method)
MP (exp database): 42.5 deg C
Subcooled liquid VP: 0.00113 mm Hg (25 deg C, Mod-Grain method)
: 0.15 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2957
log Kow used: 1.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2113.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.80E-010 atm-m3/mole (2.84E-005 Pa-m3/mole)
Group Method: 5.35E-010 atm-m3/mole (5.42E-005 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.733E-008 atm-m3/mole (7.836E-003 Pa-m3/mole)
VP: 0.000782 mm Hg (source: MPBPVP)
WS: 2.96E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.23 (KowWin est)
Log Kaw used: -7.941 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.171
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2108
Biowin2 (Non-Linear Model) : 0.0752
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5745 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6619 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6404
Biowin6 (MITI Non-Linear Model): 0.5236
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1867
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): 0.151 Pa (0.00113 mm Hg)
Log Koa (Koawin est ): 9.171
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.99E-005
Octanol/air (Koa) model: 0.000364
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000719
Mackay model : 0.00159
Octanol/air (Koa) model: 0.0283
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 215.0121 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.597 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00115 (Junge-Pankow, Mackay avg)
0.0283 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.32 L/kg (MCI method)
Log Koc: 1.616 (MCI method)
Koc : 34.36 L/kg (Kow method)
Log Koc: 1.536 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.758E-003 L/mol-sec
Ka Half-Life at pH 7: 124.917 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.481 (BCF = 3.029 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0090 days (HL = 0.09794 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.363 (BCF = 2.305)
Log BAF Arnot-Gobas method (upper trophic) = 0.363 (BAF = 2.305)
log Kow used: 1.23 (estimated)
Volatilization from Water:
Henry LC: 2.8E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.117E+006 hours (1.299E+005 days)
Half-Life from Model Lake : 3.401E+007 hours (1.417E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.00258 1.19 1000
Water 23.3 900 1000
Soil 76.7 1.8e+003 1000
Sediment 0.0901 8.1e+003 0
Persistence Time: 1.38e+003 hr