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CAS Number: 7432-28-2
SMILES : O(c3cc2c(c1c(OC)c(OC)c(OC)cc1CC(C)C(O)(C)C2)c(OC)c3OC)C
CHEM :
MOL FOR: C24 H32 O7
MOL WT : 432.52
------------------------------ 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) = 4.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 524.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 223.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.53E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.37E-011 (Modified Grain method)
Subcooled liquid VP: 3.41E-011 mm Hg (25 deg C, Mod-Grain method)
: 4.54E-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): 0.1593
log Kow used: 4.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.044326 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-015 atm-m3/mole (1.10E-010 Pa-m3/mole)
Group Method: 1.14E-009 atm-m3/mole (1.16E-004 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: 9.039E-013 atm-m3/mole (9.158E-008 Pa-m3/mole)
VP: 2.53E-013 mm Hg (source: MPBPVP)
WS: 0.159 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.08 (KowWin est)
Log Kaw used: -13.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.435
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2585
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5328 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.3959 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5852
Biowin6 (MITI Non-Linear Model): 0.1668
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5384
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): 4.55E-009 Pa (3.41E-011 mm Hg)
Log Koa (Koawin est ): 17.435
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 660
Octanol/air (Koa) model: 6.68E+004
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 = 219.5673 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.585 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 : 4.198E+005 L/kg (MCI method)
Log Koc: 5.623 (MCI method)
Koc : 762.5 L/kg (Kow method)
Log Koc: 2.882 (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 = 2.356 (BCF = 227.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4269 days (HL = 0.3742 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.150 (BCF = 141.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.150 (BAF = 141.2)
log Kow used: 4.08 (estimated)
Volatilization from Water:
Henry LC: 1.14E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.068E+006 hours (4.45E+004 days)
Half-Life from Model Lake : 1.165E+007 hours (4.855E+005 days)
Removal In Wastewater Treatment:
Total removal: 33.85 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 33.50 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 0.0058 1.17 1000
Water 1.53 4.32e+003 1000
Soil 47.6 8.64e+003 1000
Sediment 50.8 3.89e+004 0
Persistence Time: 9.08e+003 hr