SMILES : C(=CCC(C(=C)C)C1)(C1)C
CHEM : Oils, cubeb
CAS NUM: 008007-87-2
MOL FOR: C10 H16
MOL WT : 136.24
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.83
Log Kow (Exper. database match) = 4.57
Exper. Ref: Li,J & Perdue,EM (1995)
Log Kow (Exper. database match) = 4.38
Exper. Ref: Griffin,S et al. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 167.66 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.45 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 178 deg C
VP (exp database): 1.44E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.581
log Kow used: 4.38 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 13.8 mg/L (25 deg C)
Exper. Ref: MASSALDI,HA & KING,CJ (1973)
Water Sol (Exper. database match) = 13.8 mg/L (25 deg C)
Exper. Ref: MASSALDI,HA & KING,CJ (1973)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44.388 mg/L
Wat Sol (Exper. database match) = 13.80
Exper. Ref: MASSALDI,HA & KING,CJ (1973)
Wat Sol (Exper. database match) = 13.80
Exper. Ref: MASSALDI,HA & KING,CJ (1973)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.80E-001 atm-m3/mole
Group Method: Incomplete
Exper Database: 3.19E-02 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.674E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.38 (exp database)
Log Kaw used: 0.021 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.359
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6827
Biowin2 (Non-Linear Model) : 0.7454
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8981 (weeks )
Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3978
Biowin6 (MITI Non-Linear Model): 0.3312
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1358
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5696
BioHC Half-Life (days) : 3.7120
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 192 Pa (1.44 mm Hg)
Log Koa (Koawin est ): 4.359
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.56E-008
Octanol/air (Koa) model: 5.61E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.64E-007
Mackay model : 1.25E-006
Octanol/air (Koa) model: 4.49E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.2177 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.884 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 9.07E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1324
Log Koc: 3.122
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.673 (BCF = 470.5)
log Kow used: 4.38 (expkow database)
Volatilization from Water:
Henry LC: 0.0319 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.443 hours
Half-Life from Model Lake : 111.1 hours (4.629 days)
Removal In Wastewater Treatment:
Total removal: 94.42 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 31.45 percent
Total to Air: 62.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0967 0.334 1000
Water 20.5 360 1000
Soil 73.4 720 1000
Sediment 6 3.24e+003 0
Persistence Time: 300 hr