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CAS Number: 138008-04-5
SMILES : CC1CC2(CC(C(=O)O2)C)C3C1C4(C(C(=O)C5=C(C4(C3(=O))C)C(CC6C5(CCC(=O)C6(
C)C)C)O)O)C
CHEM :
MOL FOR: C30 H40 O7
MOL WT : 512.65
------------------------------ 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) = 1.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 663.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 289.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.22E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 4.3E-017 (Modified Grain method)
Subcooled liquid VP: 2.76E-016 mm Hg (25 deg C, Mod-Grain method)
: 3.68E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.78
log Kow used: 1.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.336 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.61E-016 atm-m3/mole (5.69E-011 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: 1.576E-020 atm-m3/mole (1.597E-015 Pa-m3/mole)
VP: 3.22E-019 mm Hg (source: MPBPVP)
WS: 13.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.91 (KowWin est)
Log Kaw used: -13.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.549
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0960
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3984 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7621 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7329
Biowin6 (MITI Non-Linear Model): 0.0516
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4543
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): 3.68E-014 Pa (2.76E-016 mm Hg)
Log Koa (Koawin est ): 15.549
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.15E+007
Octanol/air (Koa) model: 869
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 = 144.1082 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.891 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 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 : 1860 L/kg (MCI method)
Log Koc: 3.270 (MCI method)
Koc : 30.5 L/kg (Kow method)
Log Koc: 1.484 (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 = 0.930 (BCF = 8.509 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7360 days (HL = 0.1836 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.899 (BCF = 7.924)
Log BAF Arnot-Gobas method (upper trophic) = 0.899 (BAF = 7.924)
log Kow used: 1.91 (estimated)
Volatilization from Water:
Henry LC: 5.61E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.363E+012 hours (9.846E+010 days)
Half-Life from Model Lake : 2.578E+013 hours (1.074E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 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 0.0162 1.66 1000
Water 6.87 4.32e+003 1000
Soil 92 8.64e+003 1000
Sediment 1.16 3.89e+004 0
Persistence Time: 4.48e+003 hr