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CAS Number: 18423-69-3
SMILES : O(c(c(O1)cc(c2)CC(C(Cc(ccc(OCO3)c34)c4)C(O5)O)C5)c2)C1
CHEM : 3,4-BIS(1,3-BENZODIOXOL-5-YLMETHYL)TETRAHYDRO-2*
MOL FOR: C20 H20 O6
MOL WT : 356.38
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 484.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.61E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 6.15E-009 (Modified Grain method)
MP (exp database): 131.5 deg C
Subcooled liquid VP: 5.39E-010 mm Hg (25 deg C, Mod-Grain method)
: 7.18E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 11
log Kow used: 3.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.28316 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.78E-017 atm-m3/mole (4.85E-012 Pa-m3/mole)
Group Method: 1.34E-008 atm-m3/mole (1.36E-003 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: 1.965E-012 atm-m3/mole (1.991E-007 Pa-m3/mole)
VP: 4.61E-011 mm Hg (source: MPBPVP)
WS: 11 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.77 (KowWin est)
Log Kaw used: -14.709 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.479
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0262
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1807 (months )
Biowin4 (Primary Survey Model) : 3.6247 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6299
Biowin6 (MITI Non-Linear Model): 0.3139
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3658
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): 7.19E-008 Pa (5.39E-010 mm Hg)
Log Koa (Koawin est ): 18.479
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 41.7
Octanol/air (Koa) model: 7.4E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.2303 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.884 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5052 L/kg (MCI method)
Log Koc: 3.703 (MCI method)
Koc : 417.1 L/kg (Kow method)
Log Koc: 2.620 (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 v3.01):
Log BCF from regression-based method = 2.156 (BCF = 143.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0939 days (HL = 1.241 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.454 (BCF = 284.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.454 (BAF = 284.7)
log Kow used: 3.77 (estimated)
Volatilization from Water:
Henry LC: 4.78E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.312E+013 hours (9.635E+011 days)
Half-Life from Model Lake : 2.522E+014 hours (1.051E+013 days)
Removal In Wastewater Treatment:
Total removal: 20.77 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 20.52 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 7.1e-008 1.77 1000
Water 8.37 1.44e+003 1000
Soil 88.5 2.88e+003 1000
Sediment 3.13 1.3e+004 0
Persistence Time: 2.95e+003 hr