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CAS Num: 000469-61-4

SMILES : C(C(C(C1C(=C2)C)(C)C)CC3)(C1)(C3C)C2

CHEM : 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-,

3R-(3.alpha.,3a.beta.,7.beta.,8a.alpha.) -

MOL FOR: C15 H24

MOL WT : 204.36

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 5.74

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 245.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 47.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000138 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0184 (Modified Grain method)

MP (exp database): 262.5 deg C

Subcooled liquid VP: 0.055 mm Hg (25 deg C, Mod-Grain method)

: 7.33 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.1504

log Kow used: 5.74 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.042587 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-001 atm-m3/mole (1.97E+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: 2.467E-004 atm-m3/mole (2.500E+001 Pa-m3/mole)

VP: 0.000138 mm Hg (source: MPBPVP)

WS: 0.15 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 5.74 (KowWin est)

Log Kaw used: 0.902 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.838

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2824

Biowin2 (Non-Linear Model) : 0.0342

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3233 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2460 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3635

Biowin6 (MITI Non-Linear Model): 0.1288

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5859

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 3.2002

BioHC Half-Life (days) : 1585.7919

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 7.33 Pa (0.055 mm Hg)

Log Koa (Koawin est ): 4.838

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.09E-007

Octanol/air (Koa) model: 1.69E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.48E-005

Mackay model : 3.27E-005

Octanol/air (Koa) model: 1.35E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 96.6352 E-12 cm3/molecule-sec

Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.328 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.38E-005 (Junge-Pankow, Mackay avg)

1.35E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.738E+004 L/kg (MCI method)

Log Koc: 4.240 (MCI method)

Koc : 9.58E+004 L/kg (Kow method)

Log Koc: 4.981 (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 = 3.456 (BCF = 2859 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2568 days (HL = 18.06 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.704 (BCF = 5058)

Log BAF Arnot-Gobas method (upper trophic) = 4.499 (BAF = 3.153e+004)

log Kow used: 5.74 (estimated)

Volatilization from Water:

Henry LC: 0.195 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.463 hours

Half-Life from Model Lake : 135.8 hours (5.66 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 98.67 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 61.90 percent

Total to Air: 36.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1 2.76 1000

Water 25.8 900 1000

Soil 48 1.8e+003 1000

Sediment 25.2 8.1e+003 0

Persistence Time: 305 hr

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