This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 73343-41-6
SMILES : CC(=CCC1=C(Oc2c3C=CC(Oc3cc(c2C1(=O))O)(C)CO)c4c(cc(cc4)O)O)C
CHEM :
MOL FOR: C25 H24 O7
MOL WT : 436.47
------------------------------ 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) = 5.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 636.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 276.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.74E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.32E-015 (Modified Grain method)
Subcooled liquid VP: 1.03E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.37E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5504
log Kow used: 5.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3256 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.63E-022 atm-m3/mole (2.67E-017 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: 1.816E-017 atm-m3/mole (1.840E-012 Pa-m3/mole)
VP: 1.74E-017 mm Hg (source: MPBPVP)
WS: 0.55 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.40 (KowWin est)
Log Kaw used: -19.969 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.369
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1326
Biowin2 (Non-Linear Model) : 0.9514
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2129 (months )
Biowin4 (Primary Survey Model) : 3.4451 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4948
Biowin6 (MITI Non-Linear Model): 0.0959
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0519
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): 1.37E-012 Pa (1.03E-014 mm Hg)
Log Koa (Koawin est ): 25.369
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E+006
Octanol/air (Koa) model: 5.74E+012
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 = 395.4835 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.473 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 113.349991 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.559 Min
Reaction With Nitrate Radicals May Be Important!
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 : 2.469E+004 L/kg (MCI method)
Log Koc: 4.393 (MCI method)
Koc : 2.035E+004 L/kg (Kow method)
Log Koc: 4.309 (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 = 2.386 (BCF = 243.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3072 days (HL = 0.04929 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.320 (BCF = 20.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.320 (BAF = 20.88)
log Kow used: 5.40 (estimated)
Volatilization from Water:
Henry LC: 2.63E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.651E+018 hours (1.938E+017 days)
Half-Life from Model Lake : 5.074E+019 hours (2.114E+018 days)
Removal In Wastewater Treatment:
Total removal: 86.88 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.15 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 1.85e-007 0.177 1000
Water 6.95 1.44e+003 1000
Soil 80.2 2.88e+003 1000
Sediment 12.9 1.3e+004 0
Persistence Time: 3.28e+003 hr