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CAS Number: 5208-58-2
SMILES : CC1=CCC2C1C3C2(CCC3C(C)C)C
CHEM : .alpha.-Bourbonene
MOL FOR: C15 H24
MOL WT : 204.36
------------------------------ 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) = 5.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 242.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0478 (Modified Grain method)
VP (Pa, 25 deg C) : 6.37 (Modified Grain method)
Subcooled liquid VP: 0.0635 mm Hg (25 deg C, Mod-Grain method)
: 8.47 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3163
log Kow used: 5.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.030229 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: 4.064E-002 atm-m3/mole (4.117E+003 Pa-m3/mole)
VP: 0.0478 mm Hg (source: MPBPVP)
WS: 0.316 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.36 (KowWin est)
Log Kaw used: 0.902 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.458
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) : 0.2379
Biowin6 (MITI Non-Linear Model): 0.0586
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2580
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.3606
BioHC Half-Life (days) : 229.3878
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.47 Pa (0.0635 mm Hg)
Log Koa (Koawin est ): 4.458
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.54E-007
Octanol/air (Koa) model: 7.05E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.28E-005
Mackay model : 2.83E-005
Octanol/air (Koa) model: 5.64E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.5983 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.329 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):
2.06E-005 (Junge-Pankow, Mackay avg)
5.64E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.893E+004 L/kg (MCI method)
Log Koc: 4.277 (MCI method)
Koc : 4.483E+004 L/kg (Kow method)
Log Koc: 4.652 (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 = 3.207 (BCF = 1610 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1642 days (HL = 14.59 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.615 (BCF = 4122)
Log BAF Arnot-Gobas method (upper trophic) = 4.031 (BAF = 1.075e+004)
log Kow used: 5.36 (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: 99.02 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 56.22 percent
Total to Air: 42.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.184 0.515 1000
Water 24.4 900 1000
Soil 49.1 1.8e+003 1000
Sediment 26.3 8.1e+003 0
Persistence Time: 319 hr