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: 136364-57-3
SMILES : CC1=CC(C(CC1)(C)C=Cc2cc(c3c(c2O)Oc4c(C3(=O))cccc4O)O)c5cc(c6c(c5O)Oc7
c(C6(=O))cccc7O)O
CHEM :
MOL FOR: C36 H28 O10
MOL WT : 620.62
------------------------------ 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) = 10.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 890.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.15E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 1.22E-023 (Modified Grain method)
Subcooled liquid VP: 4.69E-022 mm Hg (25 deg C, Mod-Grain method)
: 6.25E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.839e-008
log Kow used: 10.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2062e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Hydroquinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.00E-030 atm-m3/mole (3.04E-025 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: 1.544E-018 atm-m3/mole (1.565E-013 Pa-m3/mole)
VP: 9.15E-026 mm Hg (source: MPBPVP)
WS: 4.84E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.37 (KowWin est)
Log Kaw used: -27.911 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 38.281
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2952
Biowin2 (Non-Linear Model) : 0.8901
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7178 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0783 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0595
Biowin6 (MITI Non-Linear Model): 0.0027
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9061
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): 6.25E-020 Pa (4.69E-022 mm Hg)
Log Koa (Koawin est ): 38.281
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.8E+013
Octanol/air (Koa) model: 4.69E+025
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 = 349.3914 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 356.9913 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 22.042 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 21.572 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-]
Half-Life = 37.463 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 36.591 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 : 1.492E+009 L/kg (MCI method)
Log Koc: 9.174 (MCI method)
Koc : 1.131E+008 L/kg (Kow method)
Log Koc: 8.053 (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 = 1.888 (BCF = 77.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.0612 days (HL = 0.0008686 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8954)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8954)
log Kow used: 10.37 (estimated)
Volatilization from Water:
Henry LC: 3E-030 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.862E+026 hours (2.026E+025 days)
Half-Life from Model Lake : 5.304E+027 hours (2.21E+026 days)
Removal In Wastewater Treatment:
Total removal: 94.04 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 1.72e-008 0.338 1000
Water 0.777 4.32e+003 1000
Soil 55.1 8.64e+003 1000
Sediment 44.1 3.89e+004 0
Persistence Time: 1.43e+004 hr