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CAS Num: 024703-35-3

SMILES : CC1=CCC(CC2C1CC=C(C2)C)(C)C

CHEM : BICYCLOGERMACRENE

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) = 6.22

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

Boiling Pt (deg C): 261.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 44.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.016 (Modified Grain method)

VP (Pa, 25 deg C) : 2.13 (Modified Grain method)

Subcooled liquid VP: 0.0242 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.05849

log Kow used: 6.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.72174 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.15E-001 atm-m3/mole (8.26E+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: 7.356E-002 atm-m3/mole (7.453E+003 Pa-m3/mole)

VP: 0.016 mm Hg (source: MPBPVP)

WS: 0.0585 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.22 (KowWin est)

Log Kaw used: 1.523 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.697

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4663

Biowin2 (Non-Linear Model) : 0.1657

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3995 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2896

Biowin6 (MITI Non-Linear Model): 0.1041

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3646

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.7547

BioHC Half-Life (days) : 56.8425

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

Vapor pressure (liquid/subcooled): 3.23 Pa (0.0242 mm Hg)

Log Koa (Koawin est ): 4.697

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

Mackay model : 9.3E-007

Octanol/air (Koa) model: 1.22E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.36E-005

Mackay model : 7.44E-005

Octanol/air (Koa) model: 9.77E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 185.8112 E-12 cm3/molecule-sec

Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.691 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

5.4E-005 (Junge-Pankow, Mackay avg)

9.77E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.727E+004 L/kg (MCI method)

Log Koc: 4.237 (MCI method)

Koc : 2.5E+005 L/kg (Kow method)

Log Koc: 5.398 (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 = 3.773 (BCF = 5930 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.7891 days (HL = 61.53 days)

Log BCF Arnot-Gobas method (upper trophic) = 4.001 (BCF = 1.003e+004)

Log BAF Arnot-Gobas method (upper trophic) = 5.819 (BAF = 6.591e+005)

log Kow used: 6.22 (estimated)

Volatilization from Water:

Henry LC: 0.815 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.46 hours

Half-Life from Model Lake : 135.8 hours (5.658 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.28 percent

Total biodegradation: 0.23 percent

Total sludge adsorption: 62.36 percent

Total to Air: 36.69 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.159 0.26 1000

Water 41.2 900 1000

Soil 20.6 1.8e+003 1000

Sediment 38 8.1e+003 0

Persistence Time: 196 hr

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