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CAS Num: 018172-67-3
SMILES : C(C(CC1C2)C1(C)C)(C2)=C
CHEM : Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-
MOL FOR: C10 H16
MOL WT : 136.24
------------------------------ 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) = 4.35
Log Kow (Exper. database match) = 4.16
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 334 (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 (3.91E+002 Pa) 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 v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.61E-001 atm-m3/mole (1.63E+004 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: 6.372E-002 atm-m3/mole (6.457E+003 Pa-m3/mole)
VP: 2.51 mm Hg (source: MPBPVP)
WS: 7.06 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
4.32E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1020 L/kg (MCI method)
Log Koc: 3.009 (MCI method)
Koc : 4074 L/kg (Kow method)
Log Koc: 3.610 (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 = 2.412 (BCF = 258.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7432 days (HL = 5.536 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.957 (BCF = 905.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.965 (BAF = 923.2)
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: 1.195 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 3.14 2.61 1000
Water 79.2 900 1000
Soil 13.2 1.8e+003 1000
Sediment 4.48 8.1e+003 0
Persistence Time: 98.7 hr