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CAS Number: 82-08-6
SMILES : c32OC(C)(C)C=Cc3c(O)c(Cc4c(O)c(C)c(O)c(C(=O)C)c4O)c(O)c2C(=O)C=Cc1ccc
cc1
CHEM : Rottlerin
MOL FOR: C30 H28 O8
MOL WT : 516.55
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 7.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 730.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 320.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.01E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 8.01E-017 (Modified Grain method)
MP (exp database): 212 deg C
Subcooled liquid VP: 5.85E-017 mm Hg (25 deg C, Mod-Grain method)
: 7.79E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0008372
log Kow used: 7.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.016912 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.81E-023 atm-m3/mole (2.85E-018 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: 4.879E-016 atm-m3/mole (4.944E-011 Pa-m3/mole)
VP: 6.01E-019 mm Hg (source: MPBPVP)
WS: 0.000837 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.50 (KowWin est)
Log Kaw used: -20.940 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.440
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2797
Biowin2 (Non-Linear Model) : 0.9421
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8967 (months )
Biowin4 (Primary Survey Model) : 3.0480 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0477
Biowin6 (MITI Non-Linear Model): 0.0037
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9856
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): 7.8E-015 Pa (5.85E-017 mm Hg)
Log Koa (Koawin est ): 28.440
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.85E+008
Octanol/air (Koa) model: 6.76E+015
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 = 278.9640 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 281.6240 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 27.606 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.345 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.150000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 523.885 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 392.914 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 : 3.002E+006 L/kg (MCI method)
Log Koc: 6.477 (MCI method)
Koc : 2.264E+006 L/kg (Kow method)
Log Koc: 6.355 (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 = 3.293 (BCF = 1965 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6418 days (HL = 0.002281 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.382 (BCF = 2.412)
Log BAF Arnot-Gobas method (upper trophic) = 0.383 (BAF = 2.413)
log Kow used: 7.50 (estimated)
Volatilization from Water:
Henry LC: 2.81E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.735E+019 hours (1.973E+018 days)
Half-Life from Model Lake : 5.166E+020 hours (2.152E+019 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 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 1.18e-007 0.832 1000
Water 1.57 1.44e+003 1000
Soil 44.9 2.88e+003 1000
Sediment 53.5 1.3e+004 0
Persistence Time: 5.86e+003 hr