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CAS Number: 286-08-8
SMILES : C(C1CC2)C1CC2
CHEM : BICYCLO[4.1.0]HEPTANE
MOL FOR: C7 H12
MOL WT : 96.17
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 106.51 (Adapted Stein & Brown method)
Melting Pt (deg C): -61.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 21.8 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.9E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 116.5 deg C
VP (exp database): 2.28E+01 mm Hg (3.04E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 42.86
log Kow used: 3.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.466 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E-001 atm-m3/mole (1.51E+004 Pa-m3/mole)
Group Method: 4.55E-002 atm-m3/mole (4.62E+003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.436E-002 atm-m3/mole (6.521E+003 Pa-m3/mole)
VP: 21.8 mm Hg (source: MPBPVP)
WS: 42.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.41 (KowWin est)
Log Kaw used: 0.785 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.625
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7018
Biowin2 (Non-Linear Model) : 0.8379
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9866 (weeks )
Biowin4 (Primary Survey Model) : 3.7090 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5495
Biowin6 (MITI Non-Linear Model): 0.6622
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3149
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5697
BioHC Half-Life (days) : 37.1299
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.04E+003 Pa (22.8 mm Hg)
Log Koa (Koawin est ): 2.625
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.87E-010
Octanol/air (Koa) model: 1.04E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.56E-008
Mackay model : 7.89E-008
Octanol/air (Koa) model: 8.28E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.8249 E-12 cm3/molecule-sec
Half-Life = 1.836 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.035 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.73E-008 (Junge-Pankow, Mackay avg)
8.28E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 255.2 L/kg (MCI method)
Log Koc: 2.407 (MCI method)
Koc : 910.2 L/kg (Kow method)
Log Koc: 2.959 (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 v3.01):
Log BCF from regression-based method = 1.915 (BCF = 82.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4176 days (HL = 2.616 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.337 (BCF = 217.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.337 (BAF = 217.5)
log Kow used: 3.41 (estimated)
Volatilization from Water:
Henry LC: 0.149 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.005 hours
Half-Life from Model Lake : 93.19 hours (3.883 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.36 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 5.84 percent
Total to Air: 92.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 32.3 44.1 1000
Water 62.7 360 1000
Soil 4.23 720 1000
Sediment 0.72 3.24e+003 0
Persistence Time: 98.1 hr