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CAS Num: 000067-97-0
SMILES : OC(CCC(C1=CC=C(C(C(C(C2)C(CCCC(C)C)C)(CC3)C)C2)C3)=C)C1
CHEM : 9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3 ,5Z,7E)-
MOL FOR: C27 H44 O1
MOL WT : 384.65
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 10.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 444.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.41E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.22E-007 (Modified Grain method)
MP (exp database): 84.5 deg C
Subcooled liquid VP: 8.96E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.19E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.224e-005
log Kow used: 10.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00023488 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.30E-004 atm-m3/mole (2.33E+001 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: 5.484E-005 atm-m3/mole (5.557E+000 Pa-m3/mole)
VP: 2.41E-009 mm Hg (source: MPBPVP)
WS: 2.22E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.24 (KowWin est)
Log Kaw used: -2.027 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.267
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5392
Biowin2 (Non-Linear Model) : 0.0448
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2970 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2688 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0650
Biowin6 (MITI Non-Linear Model): 0.0122
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0733
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): 1.19E-006 Pa (8.96E-009 mm Hg)
Log Koa (Koawin est ): 12.267
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.51
Octanol/air (Koa) model: 0.454
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 0.973
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 269.6903 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.555 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 41.616249 E-17 cm3/molecule-sec
Half-Life = 0.028 Days (at 7E11 mol/cm3)
Half-Life = 39.654 Min
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
0.973 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.658E+006 L/kg (MCI method)
Log Koc: 6.220 (MCI method)
Koc : 1.506E+006 L/kg (Kow method)
Log Koc: 6.178 (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 v3.00):
Log BCF from regression-based method = 2.537 (BCF = 344.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.7847 days (HL = 609.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.471 (BCF = 29.58)
Log BAF Arnot-Gobas method (upper trophic) = 5.097 (BAF = 1.251e+005)
log Kow used: 10.24 (estimated)
Volatilization from Water:
Henry LC: 0.00023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.994 hours
Half-Life from Model Lake : 240.7 hours (10.03 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 0.0169 0.39 1000
Water 17.2 900 1000
Soil 80.8 1.8e+003 1000
Sediment 1.96 8.1e+003 0
Persistence Time: 1.09e+003 hr