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CAS Num: 000050-14-6
SMILES : CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C3CC(O)CCC3=C
CHEM : 9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3 ,5Z,7E,22E)-
MOL FOR: C28 H44 O1
MOL WT : 396.66
------------------------------ 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) = 10.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 452.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 176.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.34E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 8.46E-008 (Modified Grain method)
MP (exp database): 116.5 deg C
Subcooled liquid VP: 5.09E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.79E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.259e-005
log Kow used: 10.44 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 50 mg/L ( deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00026078 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-004 atm-m3/mole (2.72E+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: 2.628E-005 atm-m3/mole (2.663E+000 Pa-m3/mole)
VP: 6.34E-010 mm Hg (source: MPBPVP)
WS: 1.26E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.44 (KowWin est)
Log Kaw used: -1.960 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.400
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5335
Biowin2 (Non-Linear Model) : 0.0381
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2704 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2515 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1569
Biowin6 (MITI Non-Linear Model): 0.0024
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5437
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): 6.79E-007 Pa (5.09E-009 mm Hg)
Log Koa (Koawin est ): 12.400
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.42
Octanol/air (Koa) model: 0.617
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 0.98
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 353.1808 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 360.7808 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 21.805 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 21.346 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 236.583740 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 243.583740 E-17 cm3/molecule-sec [Trans-]
Half-Life = 6.975 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.775 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
0.98 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.714E+006 L/kg (MCI method)
Log Koc: 6.434 (MCI method)
Koc : 1.942E+006 L/kg (Kow method)
Log Koc: 6.288 (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 = 2.438 (BCF = 274.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.9952 days (HL = 988.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.348 (BCF = 22.31)
Log BAF Arnot-Gobas method (upper trophic) = 4.995 (BAF = 9.893e+004)
log Kow used: 10.44 (estimated)
Volatilization from Water:
Henry LC: 0.000268 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.383 hours
Half-Life from Model Lake : 236.6 hours (9.86 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 0.00445 0.1 1000
Water 17.4 900 1000
Soil 80.6 1.8e+003 1000
Sediment 2.04 8.1e+003 0
Persistence Time: 1.08e+003 hr