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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

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