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CAS Num: 001329-99-3
SMILES : CC1CCC(CC1)C(C)C
CHEM : Cyclohexane, 1-methyl-4-(1-methylethyl)-, tetradehydro deriv.
MOL FOR: C10 H20
MOL WT : 140.27
------------------------------ 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) = 4.92
Log Kow (Exper. database match) = 5.56
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 154.91 (Adapted Stein & Brown method)
Melting Pt (deg C): -52.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.91 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 255 (Mean VP of Antoine & Grain methods)
MP (exp database): -89.9 deg C
BP (exp database): 172 deg C
VP (exp database): 2.69E+00 mm Hg (3.59E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4331
log Kow used: 5.56 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.28 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0524 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.92E-001 atm-m3/mole (8.03E+004 Pa-m3/mole)
Group Method: 1.34E+000 atm-m3/mole (1.36E+005 Pa-m3/mole)
Exper Database: 1.76E+00 atm-m3/mole (1.78E+005 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: 8.139E-001 atm-m3/mole (8.247E+004 Pa-m3/mole)
VP: 1.91 mm Hg (source: MPBPVP)
WS: 0.433 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.56 (exp database)
Log Kaw used: 1.857 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.703
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6808
Biowin2 (Non-Linear Model) : 0.7344
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8892 (weeks )
Biowin4 (Primary Survey Model) : 3.6454 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3492
Biowin6 (MITI Non-Linear Model): 0.2936
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0304
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8996
BioHC Half-Life (days) : 7.9362
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 359 Pa (2.69 mm Hg)
Log Koa (Koawin est ): 3.703
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.36E-009
Octanol/air (Koa) model: 1.24E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.02E-007
Mackay model : 6.69E-007
Octanol/air (Koa) model: 9.91E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.0853 E-12 cm3/molecule-sec
Half-Life = 0.709 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.508 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.86E-007 (Junge-Pankow, Mackay avg)
9.91E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1120 L/kg (MCI method)
Log Koc: 3.049 (MCI method)
Koc : 6.685E+004 L/kg (Kow method)
Log Koc: 4.825 (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 = 3.335 (BCF = 2165 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7663 days (HL = 5.839 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.308 (BCF = 2033)
Log BAF Arnot-Gobas method (upper trophic) = 3.497 (BAF = 3138)
log Kow used: 5.56 (expkow database)
Volatilization from Water:
Henry LC: 1.76 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.209 hours
Half-Life from Model Lake : 112.5 hours (4.687 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.86 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 56.41 percent
Total to Air: 43.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 19.6 17 1000
Water 75.2 360 1000
Soil 2.34 720 1000
Sediment 2.88 3.24e+003 0
Persistence Time: 82.3 hr