This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 503-45-7
SMILES : C(=CC(CC1C)(C)C)C1
CHEM : Cyclohexene, 3,3,5-trimethyl-
MOL FOR: C9 H16
MOL WT : 124.23
------------------------------ 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) = 4.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 137.27 (Adapted Stein & Brown method)
Melting Pt (deg C): -43.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.97 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.2E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.606
log Kow used: 4.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.726 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-001 atm-m3/mole (1.57E+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: 2.220E-001 atm-m3/mole (2.249E+004 Pa-m3/mole)
VP: 8.97 mm Hg (source: MPBPVP)
WS: 6.61 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.25 (KowWin est)
Log Kaw used: 0.802 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.448
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5045
Biowin2 (Non-Linear Model) : 0.3826
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7125 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5151 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4757
Biowin6 (MITI Non-Linear Model): 0.4495
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0845
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0651
BioHC Half-Life (days) : 11.6175
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.11E+003 Pa (8.29 mm Hg)
Log Koa (Koawin est ): 3.448
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.71E-009
Octanol/air (Koa) model: 6.89E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.8E-008
Mackay model : 2.17E-007
Octanol/air (Koa) model: 5.51E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.3987 E-12 cm3/molecule-sec
Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.057 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):
1.58E-007 (Junge-Pankow, Mackay avg)
5.51E-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 : 4877 L/kg (Kow method)
Log Koc: 3.688 (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 = 2.471 (BCF = 295.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2900 days (HL = 1.95 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.753 (BCF = 566.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.754 (BAF = 568.2)
log Kow used: 4.25 (estimated)
Volatilization from Water:
Henry LC: 0.155 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.142 hours
Half-Life from Model Lake : 105.9 hours (4.413 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.68 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 25.26 percent
Total to Air: 73.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.49 3.52 1000
Water 84.7 900 1000
Soil 8.31 1.8e+003 1000
Sediment 2.55 8.1e+003 0
Persistence Time: 92.4 hr