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CAS Number: 24480-45-3
SMILES : O=C(O)C5(C)CC1C(C)(CCC2(C3=C(CCC12C)C4(C)C(CC3)C(C)(C)C(O)CC4)C)CC5
CHEM :
MOL FOR: C30 H48 O3
MOL WT : 456.72
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 527.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.88E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 2.5E-011 (Modified Grain method)
Subcooled liquid VP: 2.65E-011 mm Hg (25 deg C, Mod-Grain method)
: 3.53E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0003527
log Kow used: 8.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.038991 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-009 atm-m3/mole (1.16E-004 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: 3.203E-010 atm-m3/mole (3.246E-005 Pa-m3/mole)
VP: 1.88E-013 mm Hg (source: MPBPVP)
WS: 0.000353 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.77 (KowWin est)
Log Kaw used: -7.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.102
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3420
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4417 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7832 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3586
Biowin6 (MITI Non-Linear Model): 0.0224
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6086
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): 3.53E-009 Pa (2.65E-011 mm Hg)
Log Koa (Koawin est ): 16.102
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 849
Octanol/air (Koa) model: 3.1E+003
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 = 144.3388 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.889 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 : 3.548E+005 L/kg (MCI method)
Log Koc: 5.550 (MCI method)
Koc : 3.938E+004 L/kg (Kow method)
Log Koc: 4.595 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.8376 days (HL = 688.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.875 (BCF = 750.3)
Log BAF Arnot-Gobas method (upper trophic) = 6.494 (BAF = 3.119e+006)
log Kow used: 8.77 (estimated)
Volatilization from Water:
Henry LC: 1.14E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.098E+006 hours (4.573E+004 days)
Half-Life from Model Lake : 1.197E+007 hours (4.989E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0108 1.2 1000
Water 5.5 4.32e+003 1000
Soil 86.3 8.64e+003 1000
Sediment 8.14 3.89e+004 0
Persistence Time: 5.02e+003 hr