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CAS Number: 1678-97-3
SMILES : C(CC(C)C1C)CC1C
CHEM : CYCLOHEXANE, 1,2,3-TRIMETHYL-
MOL FOR: C9 H18
MOL WT : 126.24
------------------------------ 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) = 4.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 139.67 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.87 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 649 (Mean VP of Antoine & Grain methods)
MP (exp database): -85.7 deg C
BP (exp database): 151.2 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.564
log Kow used: 4.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0289 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.97E-001 atm-m3/mole (6.05E+004 Pa-m3/mole)
Group Method: 9.52E-001 atm-m3/mole (9.64E+004 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: 1.772E-001 atm-m3/mole (1.796E+004 Pa-m3/mole)
VP: 4.87 mm Hg (source: MPBPVP)
WS: 4.56 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.43 (KowWin est)
Log Kaw used: 1.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.042
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6874
Biowin2 (Non-Linear Model) : 0.7714
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9202 (weeks )
Biowin4 (Primary Survey Model) : 3.6656 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4343
Biowin6 (MITI Non-Linear Model): 0.3231
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3557
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5471
BioHC Half-Life (days) : 3.5243
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 596 Pa (4.47 mm Hg)
Log Koa (Koawin est ): 3.042
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.03E-009
Octanol/air (Koa) model: 2.7E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.82E-007
Mackay model : 4.03E-007
Octanol/air (Koa) model: 2.16E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.5461 E-12 cm3/molecule-sec
Half-Life = 0.790 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.475 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.92E-007 (Junge-Pankow, Mackay avg)
2.16E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 626.9 L/kg (MCI method)
Log Koc: 2.797 (MCI method)
Koc : 6989 L/kg (Kow method)
Log Koc: 3.844 (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 = 2.589 (BCF = 388 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5621 days (HL = 3.649 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.988 (BCF = 973.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.996 (BAF = 990.4)
log Kow used: 4.43 (estimated)
Volatilization from Water:
Henry LC: 0.597 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.148 hours
Half-Life from Model Lake : 106.7 hours (4.447 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.67 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 31.14 percent
Total to Air: 68.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 21.1 19 1000
Water 73.9 360 1000
Soil 3.31 720 1000
Sediment 1.75 3.24e+003 0
Persistence Time: 83.2 hr