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CAS Number: 34424-57-2
SMILES : CC1CC23CCC4C(CC=CC4(C2CCC1C3)C)(C)C
CHEM : 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) = 7.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 317.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00032 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0427 (Modified Grain method)
Subcooled liquid VP: 0.00148 mm Hg (25 deg C, Mod-Grain method)
: 0.197 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.002009
log Kow used: 7.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00045273 mg/L
ECOSAR Class Program (ECOSAR v1.00):
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: 5.711E-002 atm-m3/mole (5.786E+003 Pa-m3/mole)
VP: 0.00032 mm Hg (source: MPBPVP)
WS: 0.00201 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.50 (KowWin est)
Log Kaw used: 1.089 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.411
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) : 0.3063
Biowin6 (MITI Non-Linear Model): 0.0536
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3142
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8523
BioHC Half-Life (days) : 71.1742
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.197 Pa (0.00148 mm Hg)
Log Koa (Koawin est ): 6.411
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.52E-005
Octanol/air (Koa) model: 6.32E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000549
Mackay model : 0.00121
Octanol/air (Koa) model: 5.06E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 77.0879 E-12 cm3/molecule-sec
Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.665 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.000882 (Junge-Pankow, Mackay avg)
5.06E-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 : 3.227E+006 L/kg (Kow method)
Log Koc: 6.509 (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 = 3.877 (BCF = 7542 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9400 days (HL = 87.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.436 (BCF = 2730)
Log BAF Arnot-Gobas method (upper trophic) = 6.410 (BAF = 2.571e+006)
log Kow used: 7.50 (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: 94.88 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 88.21 percent
Total to Air: 5.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.122 2.93 1000
Water 6.17 1.44e+003 1000
Soil 43.9 2.88e+003 1000
Sediment 49.8 1.3e+004 0
Persistence Time: 1.87e+003 hr