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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