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CAS Num: 015766-66-2
SMILES : OCCC(C(CCC(=C1)C)C1)=C
CHEM : 3-Cyclohexene-1-propanol, 4-methyl-G-methylene-
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ 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) = 3.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 258.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00185 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.247 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 106
log Kow used: 3.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 382.15 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.84E-005 atm-m3/mole (1.87E+000 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: 3.818E-006 atm-m3/mole (3.869E-001 Pa-m3/mole)
VP: 0.00185 mm Hg (source: MPBPVP)
WS: 106 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.85 (KowWin est)
Log Kaw used: -3.124 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.974
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8271
Biowin2 (Non-Linear Model) : 0.8539
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9917 (weeks )
Biowin4 (Primary Survey Model) : 3.7373 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5681
Biowin6 (MITI Non-Linear Model): 0.5681
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4001
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.245 Pa (0.00184 mm Hg)
Log Koa (Koawin est ): 6.974
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22E-005
Octanol/air (Koa) model: 2.31E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000441
Mackay model : 0.000977
Octanol/air (Koa) model: 0.000185
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 150.3914 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.853 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000709 (Junge-Pankow, Mackay avg)
0.000185 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 187.2 L/kg (MCI method)
Log Koc: 2.272 (MCI method)
Koc : 439.8 L/kg (Kow method)
Log Koc: 2.643 (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 = 2.210 (BCF = 162.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0508 days (HL = 1.124 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.463 (BCF = 290.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.463 (BAF = 290.7)
log Kow used: 3.85 (estimated)
Volatilization from Water:
Henry LC: 1.84E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 42.35 hours (1.764 days)
Half-Life from Model Lake : 570.1 hours (23.75 days)
Removal In Wastewater Treatment:
Total removal: 24.39 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.35 percent
Total to Air: 0.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0544 0.456 1000
Water 26 360 1000
Soil 73.7 720 1000
Sediment 0.236 3.24e+003 0
Persistence Time: 434 hr