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CAS Number: 57-87-4
SMILES : OC(CC(=CC=C1C(CC2)C3(C2C(C=CC(C(C)C)C)C)C)C4(C)C1CC3)CC4
CHEM : ERGOSTA-5,7,22-TRIEN-3-OL, (3.BETA.,22E)-
MOL FOR: C28 H44 O1
MOL WT : 396.66
------------------------------ 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) = 8.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 444.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.39E-007 (Modified Grain method)
MP (exp database): 118 deg C
Subcooled liquid VP: 8.69E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.16E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002843
log Kow used: 8.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0053763 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-004 atm-m3/mole (1.67E+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: 1.909E-006 atm-m3/mole (1.935E-001 Pa-m3/mole)
VP: 1.04E-009 mm Hg (source: MPBPVP)
WS: 0.000284 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.86 (KowWin est)
Log Kaw used: -2.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.031
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3496
Biowin2 (Non-Linear Model) : 0.0070
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0583 (months )
Biowin4 (Primary Survey Model) : 3.0980 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1085
Biowin6 (MITI Non-Linear Model): 0.0023
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6510
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): 1.16E-006 Pa (8.69E-009 mm Hg)
Log Koa (Koawin est ): 11.031
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.59
Octanol/air (Koa) model: 0.0264
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.989
Mackay model : 0.995
Octanol/air (Koa) model: 0.678
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 350.7085 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 358.3085 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 21.959 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 21.493 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 235.446243 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 242.446243 E-17 cm3/molecule-sec [Trans-]
Half-Life = 7.009 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.807 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.992 (Junge-Pankow, Mackay avg)
0.678 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.542E+006 L/kg (MCI method)
Log Koc: 6.405 (MCI method)
Koc : 2.597E+005 L/kg (Kow method)
Log Koc: 5.414 (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 = 3.215 (BCF = 1639 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3884 days (HL = 244.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.596 (BCF = 394.3)
Log BAF Arnot-Gobas method (upper trophic) = 6.123 (BAF = 1.327e+006)
log Kow used: 8.86 (estimated)
Volatilization from Water:
Henry LC: 0.000165 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.099 hours
Half-Life from Model Lake : 266.3 hours (11.09 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 0.00199 0.101 1000
Water 7.27 1.44e+003 1000
Soil 56.6 2.88e+003 1000
Sediment 36.1 1.3e+004 0
Persistence Time: 2.45e+003 hr