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CAS Num: 000529-16-8
SMILES : C(C(C1)C=2C)C(C1)C2C
CHEM : BICYCLO[2.2.1]HEPT-2-ENE, 2,3-DIMETHYL-
MOL FOR: C9 H14
MOL WT : 122.21
------------------------------ 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) = 3.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 151.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.79 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.04E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 140.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.23
log Kow used: 3.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.551 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.52E-002 atm-m3/mole (9.65E+003 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: 1.024E-001 atm-m3/mole (1.038E+004 Pa-m3/mole)
VP: 7.79 mm Hg (source: MPBPVP)
WS: 12.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (KowWin est)
Log Kaw used: 0.590 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.350
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6894
Biowin2 (Non-Linear Model) : 0.7813
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9291 (weeks )
Biowin4 (Primary Survey Model) : 3.6714 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4335
Biowin6 (MITI Non-Linear Model): 0.3745
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3958
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1984
BioHC Half-Life (days) : 15.7916
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 959 Pa (7.19 mm Hg)
Log Koa (Koawin est ): 3.350
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.13E-009
Octanol/air (Koa) model: 5.5E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.13E-007
Mackay model : 2.5E-007
Octanol/air (Koa) model: 4.4E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.0639 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.115 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 576.712463 E-17 cm3/molecule-sec
Half-Life = 0.002 Days (at 7E11 mol/cm3)
Half-Life = 2.861 Min
Fraction sorbed to airborne particulates (phi):
1.82E-007 (Junge-Pankow, Mackay avg)
4.4E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 342 L/kg (MCI method)
Log Koc: 2.534 (MCI method)
Koc : 2625 L/kg (Kow method)
Log Koc: 3.419 (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 = 2.270 (BCF = 186.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8138 days (HL = 6.513 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.837 (BCF = 686.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.844 (BAF = 698)
log Kow used: 3.94 (estimated)
Volatilization from Water:
Henry LC: 0.0952 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.135 hours
Half-Life from Model Lake : 105.1 hours (4.378 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.68 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 15.89 percent
Total to Air: 81.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0778 0.0467 1000
Water 87.6 360 1000
Soil 11.1 720 1000
Sediment 1.26 3.24e+003 0
Persistence Time: 70.3 hr