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CAS Number: 562-28-7
SMILES : C=C3CC24CCC1C(CCCC1(C2CCC3C4)C)(C)C
CHEM : 16-kaurene
MOL FOR: C20 H32
MOL WT : 272.48
------------------------------ 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) = 7.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000312 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0416 (Modified Grain method)
Subcooled liquid VP: 0.00157 mm Hg (25 deg C, Mod-Grain method)
: 0.21 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.001334
log Kow used: 7.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00053664 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.33E-001 atm-m3/mole (5.40E+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: 8.385E-002 atm-m3/mole (8.496E+003 Pa-m3/mole)
VP: 0.000312 mm Hg (source: MPBPVP)
WS: 0.00133 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.71 (KowWin est)
Log Kaw used: 1.338 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.372
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0660
Biowin2 (Non-Linear Model) : 0.0024
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9607 (months )
Biowin4 (Primary Survey Model) : 2.9943 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3329
Biowin6 (MITI Non-Linear Model): 0.0921
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5141
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.6254
BioHC Half-Life (days) : 422.0968
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.209 Pa (0.00157 mm Hg)
Log Koa (Koawin est ): 6.372
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.43E-005
Octanol/air (Koa) model: 5.78E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000517
Mackay model : 0.00115
Octanol/air (Koa) model: 4.62E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.5314 E-12 cm3/molecule-sec
Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.770 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000831 (Junge-Pankow, Mackay avg)
4.62E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.067E+005 L/kg (MCI method)
Log Koc: 5.487 (MCI method)
Koc : 4.91E+006 L/kg (Kow method)
Log Koc: 6.691 (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 = 3.775 (BCF = 5962 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9388 days (HL = 86.86 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.279 (BCF = 1901)
Log BAF Arnot-Gobas method (upper trophic) = 6.355 (BAF = 2.267e+006)
log Kow used: 7.71 (estimated)
Volatilization from Water:
Henry LC: 0.533 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.686 hours
Half-Life from Model Lake : 156.8 hours (6.534 days)
Removal In Wastewater Treatment:
Total removal: 94.97 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 87.83 percent
Total to Air: 6.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.163 3.07 1000
Water 8.41 1.44e+003 1000
Soil 40.1 2.88e+003 1000
Sediment 51.4 1.3e+004 0
Persistence Time: 1.55e+003 hr