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CAS Num: 003073-66-3
SMILES : C(CCCC1C)(C1)(C)C
CHEM : 1,1,3-Trimethylcyclohexane
MOL FOR: C9 H18
MOL WT : 126.24
------------------------------ 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) = 4.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 134.30 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.23 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.23E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -65.7 deg C
BP (exp database): 136.6 deg C
VP (exp database): 1.08E+01 mm Hg (1.44E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.252
log Kow used: 4.46 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.77 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8583 mg/L
ECOSAR Class Program (ECOSAR v1.00):
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: 7.92E-001 atm-m3/mole (8.02E+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: 3.606E-001 atm-m3/mole (3.653E+004 Pa-m3/mole)
VP: 9.23 mm Hg (source: MPBPVP)
WS: 4.25 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.46 (KowWin est)
Log Kaw used: 1.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.072
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5035
Biowin2 (Non-Linear Model) : 0.3759
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7081 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5122 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4968
Biowin6 (MITI Non-Linear Model): 0.5387
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1775
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2559
BioHC Half-Life (days) : 18.0271
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.44E+003 Pa (10.8 mm Hg)
Log Koa (Koawin est ): 3.072
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-009
Octanol/air (Koa) model: 2.9E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-008
Mackay model : 1.67E-007
Octanol/air (Koa) model: 2.32E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0891 E-12 cm3/molecule-sec
Half-Life = 1.177 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.122 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.21E-007 (Junge-Pankow, Mackay avg)
2.32E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 546.5 L/kg (MCI method)
Log Koc: 2.738 (MCI method)
Koc : 7421 L/kg (Kow method)
Log Koc: 3.870 (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 = 2.613 (BCF = 409.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3458 days (HL = 2.217 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.849 (BCF = 706.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.852 (BAF = 711.3)
log Kow used: 4.46 (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: 32.17 percent
Total to Air: 67.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 23.6 29.4 1000
Water 71.9 900 1000
Soil 2.3 1.8e+003 1000
Sediment 2.17 8.1e+003 0
Persistence Time: 109 hr