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CAS Number: 474-67-9
SMILES : OC(CC(=CCC1C(CC2)C3(C2C(C=CC(C(C)C)C)C)C)C4(C)C1CC3)CC4
CHEM : ERGOSTA-5,22-DIEN-3-OL, (3.BETA.,22E)-
MOL FOR: C28 H46 O1
MOL WT : 398.68
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 8.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 440.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.68E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.91E-008 (Modified Grain method)
Subcooled liquid VP: 1.14E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.51E-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): 0.0002336
log Kow used: 8.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0040044 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.95E-004 atm-m3/mole (1.98E+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: 8.264E-007 atm-m3/mole (8.373E-002 Pa-m3/mole)
VP: 3.68E-010 mm Hg (source: MPBPVP)
WS: 0.000234 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.94 (KowWin est)
Log Kaw used: -2.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3486
Biowin2 (Non-Linear Model) : 0.0068
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0539 (months )
Biowin4 (Primary Survey Model) : 3.0951 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0885
Biowin6 (MITI Non-Linear Model): 0.0024
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6580
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): 1.52E-006 Pa (1.14E-008 mm Hg)
Log Koa (Koawin est ): 11.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97
Octanol/air (Koa) model: 0.0268
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.986
Mackay model : 0.994
Octanol/air (Koa) model: 0.682
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 183.4745 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 191.0745 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.700 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.99 (Junge-Pankow, Mackay avg)
0.682 (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 : 2.875E+005 L/kg (Kow method)
Log Koc: 5.459 (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 = 3.173 (BCF = 1489 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4195 days (HL = 262.7 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.535 (BCF = 343.1)
Log BAF Arnot-Gobas method (upper trophic) = 6.076 (BAF = 1.192e+006)
log Kow used: 8.94 (estimated)
Volatilization from Water:
Henry LC: 0.000195 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.033 hours
Half-Life from Model Lake : 255.1 hours (10.63 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 0.0135 0.687 1000
Water 7.74 1.44e+003 1000
Soil 59.6 2.88e+003 1000
Sediment 32.6 1.3e+004 0
Persistence Time: 2.38e+003 hr