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CAS Number: 101383-35-1
SMILES : CC12CC(c3c(O1)cc(cc3)O)C45C(C2(=O))c6c(cc(cc6O)c7cc8c(o7)cc(cc8)O)OC4
(O5)c9c(cc(cc9)O)O
CHEM :
MOL FOR: C34 H24 O10
MOL WT : 592.56
------------------------------ 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) = 5.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 831.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.03E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 9.37E-022 (Modified Grain method)
Subcooled liquid VP: 3.6E-020 mm Hg (25 deg C, Mod-Grain method)
: 4.8E-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): 0.005406
log Kow used: 5.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0822e-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 : 1.45E-035 atm-m3/mole (1.47E-030 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: 1.014E-021 atm-m3/mole (1.027E-016 Pa-m3/mole)
VP: 7.03E-024 mm Hg (source: MPBPVP)
WS: 0.00541 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.97 (KowWin est)
Log Kaw used: -33.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 39.197
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5253
Biowin2 (Non-Linear Model) : 0.0139
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2381 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7162 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0822
Biowin6 (MITI Non-Linear Model): 0.0047
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5636
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): 4.8E-018 Pa (3.6E-020 mm Hg)
Log Koa (Koawin est ): 39.197
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.25E+011
Octanol/air (Koa) model: 3.86E+026
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 = 361.6957 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.292 Min
Ozone Reaction:
No Ozone Reaction Estimation
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 : 5.235E+007 L/kg (MCI method)
Log Koc: 7.719 (MCI method)
Koc : 1.898E+005 L/kg (Kow method)
Log Koc: 5.278 (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 = 3.387 (BCF = 2437 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.5090 days (HL = 0.0003098 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.032 (BCF = 10.76)
Log BAF Arnot-Gobas method (upper trophic) = 1.032 (BAF = 10.76)
log Kow used: 5.97 (estimated)
Volatilization from Water:
Henry LC: 1.45E-035 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.829E+031 hours (4.095E+030 days)
Half-Life from Model Lake : 1.072E+033 hours (4.468E+031 days)
Removal In Wastewater Treatment:
Total removal: 92.02 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.25 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 1.03e-015 0.71 1000
Water 0.554 4.32e+003 1000
Soil 52.2 8.64e+003 1000
Sediment 47.3 3.89e+004 0
Persistence Time: 1.51e+004 hr