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CAS Number: 58546-54-6
SMILES : CC1Cc2cc3c(c(c2c4c(c(c(cc4CC1(C)O)OC)OC)OC)OC)OCO3
CHEM :
MOL FOR: C23 H28 O7
MOL WT : 416.48
------------------------------ 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) = 4.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 523.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.73E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.63E-011 (Modified Grain method)
Subcooled liquid VP: 3.63E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.84E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05795
log Kow used: 4.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.015717 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.59E-016 atm-m3/mole (3.64E-011 Pa-m3/mole)
Group Method: 2.28E-008 atm-m3/mole (2.31E-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: 2.582E-012 atm-m3/mole (2.616E-007 Pa-m3/mole)
VP: 2.73E-013 mm Hg (source: MPBPVP)
WS: 0.058 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.71 (KowWin est)
Log Kaw used: -13.833 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.543
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2661
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5683 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.4191 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6518
Biowin6 (MITI Non-Linear Model): 0.2794
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5775
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): 4.84E-009 Pa (3.63E-011 mm Hg)
Log Koa (Koawin est ): 18.543
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 620
Octanol/air (Koa) model: 8.57E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 220.0959 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.583 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 : 2.553E+005 L/kg (MCI method)
Log Koc: 5.407 (MCI method)
Koc : 1701 L/kg (Kow method)
Log Koc: 3.231 (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 = 2.773 (BCF = 593.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4507 days (HL = 0.3542 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.164 (BCF = 145.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.164 (BAF = 145.9)
log Kow used: 4.71 (estimated)
Volatilization from Water:
Henry LC: 2.28E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.241E+004 hours (2184 days)
Half-Life from Model Lake : 5.719E+005 hours (2.383E+004 days)
Removal In Wastewater Treatment:
Total removal: 66.44 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 65.84 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 0.00629 1.17 1000
Water 1.95 4.32e+003 1000
Soil 51.7 8.64e+003 1000
Sediment 46.3 3.89e+004 0
Persistence Time: 8.36e+003 hr