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CAS Number: 53527-49-4
SMILES : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=
O)O
CHEM :
MOL FOR: C30 H46 O7
MOL WT : 518.70
------------------------------ 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) = 3.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 663.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 288.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.88E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 9.17E-018 (Modified Grain method)
Subcooled liquid VP: 5.85E-017 mm Hg (25 deg C, Mod-Grain method)
: 7.8E-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): 1.493
log Kow used: 3.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 190 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.24E-018 atm-m3/mole (7.33E-013 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: 3.145E-020 atm-m3/mole (3.187E-015 Pa-m3/mole)
VP: 6.88E-020 mm Hg (source: MPBPVP)
WS: 1.49 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.46 (KowWin est)
Log Kaw used: -15.529 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.989
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1401
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8293 (months )
Biowin4 (Primary Survey Model) : 3.2088 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5005
Biowin6 (MITI Non-Linear Model): 0.0108
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8046
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 ): 18.989
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.85E+008
Octanol/air (Koa) model: 2.39E+006
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 = 146.6538 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.875 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 : 1.483E+005 L/kg (MCI method)
Log Koc: 5.171 (MCI method)
Koc : 17.65 L/kg (Kow method)
Log Koc: 1.247 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9690 days (HL = 9.312 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.454 (BCF = 284.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.458 (BAF = 287.4)
log Kow used: 3.46 (estimated)
Volatilization from Water:
Henry LC: 7.24E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.842E+014 hours (7.674E+012 days)
Half-Life from Model Lake : 2.009E+015 hours (8.372E+013 days)
Removal In Wastewater Treatment:
Total removal: 12.15 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 11.98 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 0.017 1.19 1000
Water 4.93 1.44e+003 1000
Soil 47.2 2.88e+003 1000
Sediment 47.9 1.3e+004 0
Persistence Time: 3.1e+003 hr