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CAS Number: 1617-70-5
SMILES : O=C(CCC1(C)C(CCC2C(C(C3)C(=C)C)C4(C3)C)C5(C2(CC4)C)C)C(C)(C)C1CC5
CHEM : LUP-20(29)-EN-3-ONE
MOL FOR: C30 H48 O1
MOL WT : 424.72
------------------------------ 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) = 8.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 447.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 188.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.91E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.88E-006 (Modified Grain method)
Subcooled liquid VP: 1.49E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000199 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.638e-005
log Kow used: 8.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0012396 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-003 atm-m3/mole (1.55E+002 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: 2.129E-004 atm-m3/mole (2.157E+001 Pa-m3/mole)
VP: 2.91E-008 mm Hg (source: MPBPVP)
WS: 7.64E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.72 (KowWin est)
Log Kaw used: -1.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.924
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3675
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1775 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4456 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1792
Biowin6 (MITI Non-Linear Model): 0.0067
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.9339
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): 0.000199 Pa (1.49E-006 mm Hg)
Log Koa (Koawin est ): 9.924
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0151
Octanol/air (Koa) model: 0.00206
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.353
Mackay model : 0.547
Octanol/air (Koa) model: 0.142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.7506 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.399 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.45 (Junge-Pankow, Mackay avg)
0.142 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.541E+006 L/kg (MCI method)
Log Koc: 6.932 (MCI method)
Koc : 8.79E+005 L/kg (Kow method)
Log Koc: 5.944 (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 = 3.280 (BCF = 1905 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.8319 days (HL = 679 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.912 (BCF = 816.3)
Log BAF Arnot-Gobas method (upper trophic) = 6.527 (BAF = 3.364e+006)
log Kow used: 8.72 (estimated)
Volatilization from Water:
Henry LC: 0.00153 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.892 hours
Half-Life from Model Lake : 204.3 hours (8.515 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 0.0133 2.49 1000
Water 1.73 4.32e+003 1000
Soil 50.4 8.64e+003 1000
Sediment 47.9 3.89e+004 0
Persistence Time: 8.56e+003 hr