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CAS Number: 469-38-5
SMILES : OC(CCC1(C2)C2(CCC3(C4C(CCC=C(C)C)C)C)C5C3(CC4)C)C(C)(C)C1CC5
CHEM : 9,19-CYCLOLANOST-24-EN-3-OL, (3.BETA.)-
MOL FOR: C30 H50 O1
MOL WT : 426.73
------------------------------ 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) = 9.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 452.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.4E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.25E-008 (Modified Grain method)
Subcooled liquid VP: 5.1E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.8E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.31e-005
log Kow used: 9.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00030806 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.72E-004 atm-m3/mole (1.75E+001 Pa-m3/mole)
Group Method: 3.08E-006 atm-m3/mole (3.12E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.285E-006 atm-m3/mole (2.315E-001 Pa-m3/mole)
VP: 9.4E-011 mm Hg (source: MPBPVP)
WS: 2.31E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.91 (KowWin est)
Log Kaw used: -2.153 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.063
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2165
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3555 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5943 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2264
Biowin6 (MITI Non-Linear Model): 0.0139
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3690
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): 6.8E-007 Pa (5.1E-009 mm Hg)
Log Koa (Koawin est ): 12.063
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.41
Octanol/air (Koa) model: 0.284
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 0.958
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.7638 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.037 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
0.958 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.492E+006 L/kg (MCI method)
Log Koc: 6.812 (MCI method)
Koc : 9.89E+005 L/kg (Kow method)
Log Koc: 5.995 (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 = 2.697 (BCF = 497.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.9606 days (HL = 913.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.849 (BCF = 70.56)
Log BAF Arnot-Gobas method (upper trophic) = 5.503 (BAF = 3.183e+005)
log Kow used: 9.91 (estimated)
Volatilization from Water:
Henry LC: 3.08E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 394.8 hours (16.45 days)
Half-Life from Model Lake : 4480 hours (186.7 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00453 0.489 1000
Water 5.36 4.32e+003 1000
Soil 83.8 8.64e+003 1000
Sediment 10.8 3.89e+004 0
Persistence Time: 5.04e+003 hr