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CAS Num: 000116-04-1

SMILES : CC1=CCCC(C)=CCC(C)(C)C=CC1

CHEM : beta-Humulene

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) = 6.95

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

Boiling Pt (deg C): 270.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 35.48 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0153 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.04 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 123 @ 10 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 0.01396

log Kow used: 6.95 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.5354 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.63E+000 atm-m3/mole (1.65E+005 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: 2.947E-001 atm-m3/mole (2.986E+004 Pa-m3/mole)

VP: 0.0153 mm Hg (source: MPBPVP)

WS: 0.014 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.95 (KowWin est)

Log Kaw used: 1.824 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.126

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) : 0.2771

Biowin6 (MITI Non-Linear Model): 0.1374

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5906

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.1053

BioHC Half-Life (days) : 12.7433

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

Vapor pressure (liquid/subcooled): 2.09 Pa (0.0157 mm Hg)

Log Koa (Koawin est ): 5.126

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

Mackay model : 1.43E-006

Octanol/air (Koa) model: 3.28E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.18E-005

Mackay model : 0.000115

Octanol/air (Koa) model: 2.62E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 235.1870 E-12 cm3/molecule-sec

Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.546 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec

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

Half-Life = 18.938 Min

Fraction sorbed to airborne particulates (phi):

8.32E-005 (Junge-Pankow, Mackay avg)

2.62E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.763E+004 L/kg (MCI method)

Log Koc: 4.246 (MCI method)

Koc : 1.075E+006 L/kg (Kow method)

Log Koc: 6.032 (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 = 4.254 (BCF = 1.794e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.5379 days (HL = 34.5 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.557 (BCF = 3604)

Log BAF Arnot-Gobas method (upper trophic) = 5.773 (BAF = 5.935e+005)

log Kow used: 6.95 (estimated)

Volatilization from Water:

Henry LC: 1.63 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.459 hours

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

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 98.59 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 67.34 percent

Total to Air: 30.94 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0148 0.0229 1000

Water 51.6 900 1000

Soil 11.7 1.8e+003 1000

Sediment 36.6 8.1e+003 0

Persistence Time: 182 hr

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