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CAS Num: 000079-92-5
SMILES : C(C(CC1C2)C2)(C1(C)C)=C
CHEM : Bicyclo 2.2.1 heptane, 2,2-dimethyl-3-methylene-
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) = 4.22
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): 1.78 (Modified Grain method)
VP (Pa, 25 deg C) : 237 (Modified Grain method)
MP (exp database): 52 deg C
BP (exp database): 159 deg C
VP (exp database): 2.51E+00 mm Hg (3.35E+002 Pa) at 25 deg C
Subcooled liquid VP: 4.64 mm Hg (25 deg C, exp database VP )
: 619 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.275
log Kow used: 4.22 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.6 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
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: 5.085E-002 atm-m3/mole (5.152E+003 Pa-m3/mole)
VP: 1.78 mm Hg (source: MPBPVP)
WS: 6.28 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.22 (exp database)
Log Kaw used: 0.818 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.402
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): 619 Pa (4.64 mm Hg)
Log Koa (Koawin est ): 3.402
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.85E-009
Octanol/air (Koa) model: 6.19E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.75E-007
Mackay model : 3.88E-007
Octanol/air (Koa) model: 4.96E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.8029 E-12 cm3/molecule-sec
Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.260 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
2.82E-007 (Junge-Pankow, Mackay avg)
4.96E-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 : 4593 L/kg (Kow method)
Log Koc: 3.662 (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 = 2.451 (BCF = 282.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7617 days (HL = 5.776 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.067 (BCF = 1167)
Log BAF Arnot-Gobas method (upper trophic) = 3.090 (BAF = 1230)
log Kow used: 4.22 (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: 98.72 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 24.24 percent
Total to Air: 74.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.42 4.74 1000
Water 77.3 900 1000
Soil 12.9 1.8e+003 1000
Sediment 4.38 8.1e+003 0
Persistence Time: 101 hr