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CAS Number: 114317-59-8
SMILES : CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C
CHEM :
MOL FOR: C27 H42 O5
MOL WT : 446.63
------------------------------ 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) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 542.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.55E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 6.07E-013 (Modified Grain method)
Subcooled liquid VP: 7.75E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.03E-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): 0.2993
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 83.373 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.13E-012 atm-m3/mole (2.16E-007 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: 8.934E-015 atm-m3/mole (9.052E-010 Pa-m3/mole)
VP: 4.55E-015 mm Hg (source: MPBPVP)
WS: 0.299 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: -10.060 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.410
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2354
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0384 (months )
Biowin4 (Primary Survey Model) : 3.1119 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3627
Biowin6 (MITI Non-Linear Model): 0.0034
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2402
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): 1.03E-010 Pa (7.75E-013 mm Hg)
Log Koa (Koawin est ): 14.410
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.9E+004
Octanol/air (Koa) model: 63.1
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 = 169.3161 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.758 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 1.235E+004 L/kg (MCI method)
Log Koc: 4.092 (MCI method)
Koc : 212.4 L/kg (Kow method)
Log Koc: 2.327 (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 = 2.540 (BCF = 346.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6628 days (HL = 46.01 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.303 (BCF = 2009)
Log BAF Arnot-Gobas method (upper trophic) = 3.532 (BAF = 3405)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 2.13E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.809E+008 hours (2.42E+007 days)
Half-Life from Model Lake : 6.337E+009 hours (2.64E+008 days)
Removal In Wastewater Treatment:
Total removal: 47.97 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 47.51 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 0.0262 1.08 1000
Water 11.7 1.44e+003 1000
Soil 77.3 2.88e+003 1000
Sediment 11 1.3e+004 0
Persistence Time: 1.86e+003 hr