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CAS Number: 1675-54-3
SMILES : O(C1COc(ccc(c2)C(c(ccc(OCC(O3)C3)c4)c4)(C)C)c2)C1
CHEM : Oxirane, 2,2 -[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bis
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MOL FOR: C21 H24 O4
MOL WT : 340.42
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 421.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 159.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.08E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.44E-005 (Modified Grain method)
Subcooled liquid VP: 2.55E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00034 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.685
log Kow used: 3.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.73621 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.39E-011 atm-m3/mole (4.45E-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: 1.313E-008 atm-m3/mole (1.330E-003 Pa-m3/mole)
VP: 1.08E-007 mm Hg (source: MPBPVP)
WS: 3.69 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.84 (KowWin est)
Log Kaw used: -8.746 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.586
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0294
Biowin2 (Non-Linear Model) : 0.0027
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1012 (months )
Biowin4 (Primary Survey Model) : 3.3379 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3901
Biowin6 (MITI Non-Linear Model): 0.0833
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6883
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): 0.00034 Pa (2.55E-006 mm Hg)
Log Koa (Koawin est ): 12.586
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00882
Octanol/air (Koa) model: 0.946
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.242
Mackay model : 0.414
Octanol/air (Koa) model: 0.987
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.9419 E-12 cm3/molecule-sec
Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.917 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.328 (Junge-Pankow, Mackay avg)
0.987 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6472 L/kg (MCI method)
Log Koc: 3.811 (MCI method)
Koc : 954.5 L/kg (Kow method)
Log Koc: 2.980 (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 = 2.204 (BCF = 159.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3198 days (HL = 2.088 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.602 (BCF = 399.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.603 (BAF = 400.5)
log Kow used: 3.84 (estimated)
Volatilization from Water:
Henry LC: 4.39E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.461E+007 hours (1.025E+006 days)
Half-Life from Model Lake : 2.684E+008 hours (1.118E+007 days)
Removal In Wastewater Treatment:
Total removal: 23.33 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.06 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 0.000279 3.84 1000
Water 8.23 1.44e+003 1000
Soil 87.8 2.88e+003 1000
Sediment 3.99 1.3e+004 0
Persistence Time: 2.97e+003 hr