SMILES : CC1(C)C23C1CC2C(C)=CC3
CHEM : Oils, hyssop
CAS NUM: 008006-83-5
MOL FOR: C11 H16
MOL WT : 148.25
------------------------------ 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) = 4.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 167.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.38 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.875
log Kow used: 4.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0031 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.27E-002 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.902E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.19 (KowWin est)
Log Kaw used: 0.409 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.781
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3091
Biowin2 (Non-Linear Model) : 0.0729
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4473 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3270 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4781
Biowin6 (MITI Non-Linear Model): 0.3418
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3057
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.8466
BioHC Half-Life (days) : 702.4797
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 291 Pa (2.18 mm Hg)
Log Koa (Koawin est ): 3.781
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E-008
Octanol/air (Koa) model: 1.48E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.73E-007
Mackay model : 8.26E-007
Octanol/air (Koa) model: 1.19E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.0476 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.441 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): 5.99E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2177
Log Koc: 3.338
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 = 2.529 (BCF = 338.4)
log Kow used: 4.19 (estimated)
Volatilization from Water:
Henry LC: 0.0627 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.575 hours
Half-Life from Model Lake : 115.8 hours (4.824 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.78 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 23.74 percent
Total to Air: 72.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.221 0.523 1000
Water 29 900 1000
Soil 60.2 1.8e+003 1000
Sediment 10.6 8.1e+003 0
Persistence Time: 270 hr