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CAS Number: 117568-34-0
SMILES : CC1=CCc2c(cc(c(c2CC(=CCC1)C)O)c3cc(c4c(c3O)CC(=CCCC(=CC4)C)C)OC)OC
CHEM :
MOL FOR: C34 H42 O4
MOL WT : 514.71
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 12.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 657.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 286.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.39E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.85E-015 (Modified Grain method)
Subcooled liquid VP: 1.08E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.45E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.3e-008
log Kow used: 12.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6185e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.89E-013 atm-m3/mole (4.95E-008 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: 1.012E-010 atm-m3/mole (1.026E-005 Pa-m3/mole)
VP: 1.39E-017 mm Hg (source: MPBPVP)
WS: 9.3E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.15 (KowWin est)
Log Kaw used: -10.699 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.849
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2166
Biowin2 (Non-Linear Model) : 0.9869
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7588 (months )
Biowin4 (Primary Survey Model) : 3.0646 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4004
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5760
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): 1.44E-012 Pa (1.08E-014 mm Hg)
Log Koa (Koawin est ): 22.849
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E+006
Octanol/air (Koa) model: 1.73E+010
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 = 514.1293 E-12 cm3/molecule-sec
Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.979 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 172.000000 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 9.594 Min
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 : 3.548E+008 L/kg (MCI method)
Log Koc: 8.550 (MCI method)
Koc : 1.234E+008 L/kg (Kow method)
Log Koc: 8.091 (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 = 1.603 (BCF = 40.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0811 days (HL = 120.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.012 (BCF = 1.027)
Log BAF Arnot-Gobas method (upper trophic) = 2.545 (BAF = 350.6)
log Kow used: 12.15 (estimated)
Volatilization from Water:
Henry LC: 4.89E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.716E+009 hours (1.132E+008 days)
Half-Life from Model Lake : 2.963E+010 hours (1.235E+009 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 0.0034 0.121 1000
Water 13 1.44e+003 1000
Soil 81.8 2.88e+003 1000
Sediment 5.2 1.3e+004 0
Persistence Time: 1.7e+003 hr