SMILES : C(C(CC1C2)C1(C)C)(C2)=C
CHEM : Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-
CAS NUM: 018172-67-3
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) = 4.35
Log Kow (Exper. database match) = 4.16
Exper. Ref: Griffin,S et al. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 150.80 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.51 (Mean VP of Antoine & Grain methods)
MP (exp database): -61 deg C
BP (exp database): 166 deg C
VP (exp database): 2.93E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.061
log Kow used: 4.16 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6192 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.61E-001 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.372E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (exp database)
Log Kaw used: 0.818 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.342
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4988
Biowin2 (Non-Linear Model) : 0.3432
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4977 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4717
Biowin6 (MITI Non-Linear Model): 0.3865
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0855
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8597
BioHC Half-Life (days) : 72.3873
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 391 Pa (2.93 mm Hg)
Log Koa (Koawin est ): 3.342
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.68E-009
Octanol/air (Koa) model: 5.4E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.77E-007
Mackay model : 6.14E-007
Octanol/air (Koa) model: 4.32E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.5247 E-12 cm3/molecule-sec
Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.271 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 4.46E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1204
Log Koc: 3.081
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 = 2.503 (BCF = 318.6)
log Kow used: 4.16 (expkow database)
Volatilization from Water:
Henry LC: 0.161 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.417 hours
Half-Life from Model Lake : 110.9 hours (4.621 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.69 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 22.26 percent
Total to Air: 76.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.73 2.61 1000
Water 44.5 900 1000
Soil 38.5 1.8e+003 1000
Sediment 15.3 8.1e+003 0
Persistence Time: 175 hr