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CAS Number: 104931-21-7
SMILES : CC12CC(c3c(O1)cc(cc3)O)C45C(C2(=O))c6c(cc(cc6O)C=Cc7c(cc(cc7)O)O)OC4(
O5)c8c(cc(cc8)O)O
CHEM :
MOL FOR: C34 H26 O10
MOL WT : 594.58
------------------------------ 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) = 5.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 828.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.91E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 1.19E-021 (Modified Grain method)
Subcooled liquid VP: 4.56E-020 mm Hg (25 deg C, Mod-Grain method)
: 6.09E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.008722
log Kow used: 5.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8628e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.64E-039 atm-m3/mole (4.70E-034 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: 7.992E-022 atm-m3/mole (8.098E-017 Pa-m3/mole)
VP: 8.91E-024 mm Hg (source: MPBPVP)
WS: 0.00872 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.72 (KowWin est)
Log Kaw used: -36.722 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 42.442
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6402
Biowin2 (Non-Linear Model) : 0.0328
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2901 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7529 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1445
Biowin6 (MITI Non-Linear Model): 0.0068
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5345
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): 6.08E-018 Pa (4.56E-020 mm Hg)
Log Koa (Koawin est ): 42.442
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.93E+011
Octanol/air (Koa) model: 6.79E+029
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 = 275.6950 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 283.2950 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 27.933 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.184 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 65.486 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 : 3.842E+007 L/kg (MCI method)
Log Koc: 7.585 (MCI method)
Koc : 2.027E+005 L/kg (Kow method)
Log Koc: 5.307 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 7.958E+002 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 1.866E+002 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 2.419 hours [cis-isomer]
Ka Half-Life at pH 7: 10.320 hours [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.216 (BCF = 1645 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.6279 days (HL = 0.0002356 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.063 (BCF = 11.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.063 (BAF = 11.56)
log Kow used: 5.72 (estimated)
Volatilization from Water:
Henry LC: 4.64E-039 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.077E+035 hours (1.282E+034 days)
Half-Life from Model Lake : 3.357E+036 hours (1.399E+035 days)
Removal In Wastewater Treatment:
Total removal: 90.50 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.74 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 2.59e-019 0.653 1000
Water 0.556 4.32e+003 1000
Soil 52.2 8.64e+003 1000
Sediment 47.2 3.89e+004 0
Persistence Time: 1.51e+004 hr