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CAS Number: 82864-79-7
SMILES : CC1=CCCC2(C(C(c3c(c(c(c(c3O2)C(=O))O)C(=O))O)CC(C)C)C4C(C4(C)C)CC1)C
CHEM :
MOL FOR: C28 H38 O5
MOL WT : 454.61
------------------------------ 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) = 10.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 566.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 243.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.67E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 3.55E-012 (Modified Grain method)
Subcooled liquid VP: 6.23E-012 mm Hg (25 deg C, Mod-Grain method)
: 8.3E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.939e-006
log Kow used: 10.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0034088 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Poly)
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.47E-010 atm-m3/mole (5.55E-005 Pa-m3/mole)
Group Method: 1.12E-015 atm-m3/mole (1.13E-010 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.434E-009 atm-m3/mole (5.506E-004 Pa-m3/mole)
VP: 2.67E-014 mm Hg (source: MPBPVP)
WS: 2.94E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.84 (KowWin est)
Log Kaw used: -7.650 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.490
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1507
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7947 (months )
Biowin4 (Primary Survey Model) : 3.3662 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7553
Biowin6 (MITI Non-Linear Model): 0.3277
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3817
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): 8.31E-010 Pa (6.23E-012 mm Hg)
Log Koa (Koawin est ): 18.490
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.61E+003
Octanol/air (Koa) model: 7.59E+005
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 = 147.0999 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.873 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 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 : 3.841E+004 L/kg (MCI method)
Log Koc: 4.584 (MCI method)
Koc : 7.113E+006 L/kg (Kow method)
Log Koc: 6.852 (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 = 2.243 (BCF = 175.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6871 days (HL = 4.865 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.014 (BCF = 1.032)
Log BAF Arnot-Gobas method (upper trophic) = 0.850 (BAF = 7.082)
log Kow used: 10.84 (estimated)
Volatilization from Water:
Henry LC: 5.47E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.282E+006 hours (9.509E+004 days)
Half-Life from Model Lake : 2.49E+007 hours (1.037E+006 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 0.0134 0.468 1000
Water 13.8 1.44e+003 1000
Soil 86.2 2.88e+003 1000
Sediment 0.0122 1.3e+004 0
Persistence Time: 1.63e+003 hr