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: 81381-68-2
SMILES : CC1=CC(C(C(C1)c2c(cc(cc2)O)O)C(=O)c3c(c(c(cc3)O)CC=C(C)C)O)c4c(ccc(c4
O)C(=O)C=Cc5c(cc(cc5)O)O)O
CHEM :
MOL FOR: C40 H38 O10
MOL WT : 678.74
------------------------------ 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) = 9.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 951.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.48E-028 (Modified Grain method)
VP (Pa, 25 deg C) : 1.26E-025 (Modified Grain method)
Subcooled liquid VP: 4.86E-024 mm Hg (25 deg C, Mod-Grain method)
: 6.48E-022 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.221e-006
log Kow used: 9.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5225e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.34E-037 atm-m3/mole (5.41E-032 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: 3.812E-022 atm-m3/mole (3.862E-017 Pa-m3/mole)
VP: 9.48E-028 mm Hg (source: MPBPVP)
WS: 2.22E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.27 (KowWin est)
Log Kaw used: -34.661 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 43.931
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5286
Biowin2 (Non-Linear Model) : 0.8122
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8808 (months )
Biowin4 (Primary Survey Model) : 2.9360 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4927
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1541
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): 6.48E-022 Pa (4.86E-024 mm Hg)
Log Koa (Koawin est ): 43.931
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.63E+015
Octanol/air (Koa) model: 2.09E+031
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 = 416.2243 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 418.8843 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 18.502 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 18.385 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 87.050003 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 88.099998 E-17 cm3/molecule-sec [Trans-]
Half-Life = 18.957 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 18.731 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 8.097E+009 L/kg (MCI method)
Log Koc: 9.908 (MCI method)
Koc : 6.006E+007 L/kg (Kow method)
Log Koc: 7.779 (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 = 2.425 (BCF = 265.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1051 days (HL = 0.000785 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9223)
Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9224)
log Kow used: 9.27 (estimated)
Volatilization from Water:
Henry LC: 5.34E-037 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.856E+033 hours (1.19E+032 days)
Half-Life from Model Lake : 3.116E+034 hours (1.298E+033 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 6.71e-013 0.209 1000
Water 1.08 1.44e+003 1000
Soil 41.6 2.88e+003 1000
Sediment 57.3 1.3e+004 0
Persistence Time: 6.32e+003 hr