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 Num: 000591-49-1
SMILES : C(=CCCC1)(C1)C
CHEM : Cyclohexene, 1-methyl-
MOL FOR: C7 H12
MOL WT : 96.17
------------------------------ 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) = 3.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 114.74 (Adapted Stein & Brown method)
Melting Pt (deg C): -63.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 40.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.38E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -120.4 deg C
BP (exp database): 101.667 deg C
VP (exp database): 3.10E+01 mm Hg (4.13E+003 Pa) at 21 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 35.17
log Kow used: 3.51 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 52 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 101.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.04E-001 atm-m3/mole (1.05E+004 Pa-m3/mole)
Group Method: 7.56E-002 atm-m3/mole (7.66E+003 Pa-m3/mole)
Exper Database: 7.45E-02 atm-m3/mole (7.55E+003 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: 1.450E-001 atm-m3/mole (1.469E+004 Pa-m3/mole)
VP: 40.3 mm Hg (source: MPBPVP)
WS: 35.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.51 (KowWin est)
Log Kaw used: 0.484 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.026
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7018
Biowin2 (Non-Linear Model) : 0.8379
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9866 (weeks )
Biowin4 (Primary Survey Model) : 3.7090 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5115
Biowin6 (MITI Non-Linear Model): 0.6777
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2029
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7413
BioHC Half-Life (days) : 5.5121
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.13E+003 Pa (31 mm Hg)
Log Koa (Koawin est ): 3.026
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.26E-010
Octanol/air (Koa) model: 2.61E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.62E-008
Mackay model : 5.81E-008
Octanol/air (Koa) model: 2.08E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.1597 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.393 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.21E-008 (Junge-Pankow, Mackay avg)
2.08E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 233.9 L/kg (MCI method)
Log Koc: 2.369 (MCI method)
Koc : 1112 L/kg (Kow method)
Log Koc: 3.046 (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 = 1.982 (BCF = 95.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0234 days (HL = 1.055 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.284 (BCF = 192.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.284 (BAF = 192.5)
log Kow used: 3.51 (estimated)
Volatilization from Water:
Henry LC: 0.0745 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.008 hours
Half-Life from Model Lake : 93.23 hours (3.885 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.82 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 7.23 percent
Total to Air: 89.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.864 0.518 1000
Water 88.2 360 1000
Soil 10 720 1000
Sediment 0.946 3.24e+003 0
Persistence Time: 69.8 hr