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CAS Number: 3564-54-3
SMILES : C(=CC1(C2)C)C(C1)(CCC3C(C4)(C)C)C(C2)C3(CC4)C
CHEM : 17-NORKAUR-15-ENE, 13-METHYL-, (8.BETA.,13.BETA.)-
MOL FOR: C20 H32
MOL WT : 272.48
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 7.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 314.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000331 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0441 (Modified Grain method)
Subcooled liquid VP: 0.00174 mm Hg (25 deg C, Mod-Grain method)
: 0.232 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001872
log Kow used: 7.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00063781 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.00E-001 atm-m3/mole (3.04E+004 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: 6.339E-002 atm-m3/mole (6.423E+003 Pa-m3/mole)
VP: 0.000331 mm Hg (source: MPBPVP)
WS: 0.00187 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.54 (KowWin est)
Log Kaw used: 1.089 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.451
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1179
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7485 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8409 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3687
Biowin6 (MITI Non-Linear Model): 0.1217
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8474
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.5612
BioHC Half-Life (days) : 364.0599
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.232 Pa (0.00174 mm Hg)
Log Koa (Koawin est ): 6.451
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E-005
Octanol/air (Koa) model: 6.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000467
Mackay model : 0.00103
Octanol/air (Koa) model: 5.55E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.0850 E-12 cm3/molecule-sec
Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.709 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.00075 (Junge-Pankow, Mackay avg)
5.55E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.803E+005 L/kg (MCI method)
Log Koc: 5.448 (MCI method)
Koc : 3.496E+006 L/kg (Kow method)
Log Koc: 6.544 (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 = 3.860 (BCF = 7243 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.7237 days (HL = 52.93 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.271 (BCF = 1868)
Log BAF Arnot-Gobas method (upper trophic) = 6.086 (BAF = 1.22e+006)
log Kow used: 7.54 (estimated)
Volatilization from Water:
Henry LC: 0.3 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.688 hours
Half-Life from Model Lake : 156.8 hours (6.534 days)
Removal In Wastewater Treatment:
Total removal: 94.81 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 88.59 percent
Total to Air: 5.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.103 3.35 1000
Water 4.63 4.32e+003 1000
Soil 42.1 8.64e+003 1000
Sediment 53.1 3.89e+004 0
Persistence Time: 3.02e+003 hr