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CAS Num: 000098-55-5
SMILES : OC(C(CCC(=C1)C)C1)(C)C
CHEM : 3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ 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) = 3.33
Log Kow (Exper. database match) = 2.98
Exper. Ref: LI,J & PERDUE,EM (1995)
Log Kow (Exper. database match) = 3.28
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 214.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0196 (Modified Grain method)
VP (Pa, 25 deg C) : 2.62 (Modified Grain method)
MP (exp database): 33 deg C
BP (exp database): 217.5 deg C
VP (exp database): 4.23E-02 mm Hg (5.64E+000 Pa) at 24 deg C
Subcooled liquid VP: 0.0508 mm Hg (24 deg C, exp database VP )
: 6.77 Pa (24 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 371.7
log Kow used: 3.28 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 710 mg/L (25 deg C)
Exper. Ref: LI,J & PERDUE,EM (1995)
Water Sol (Exper. database match) = 1980 mg/L (20 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1767.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-005 atm-m3/mole (1.60E+000 Pa-m3/mole)
Group Method: 3.15E-006 atm-m3/mole (3.19E-001 Pa-m3/mole)
Exper Database: 1.22E-05 atm-m3/mole (1.24E+000 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: 1.070E-005 atm-m3/mole (1.084E+000 Pa-m3/mole)
VP: 0.0196 mm Hg (source: MPBPVP)
WS: 372 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.28 (exp database)
Log Kaw used: -3.302 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.582
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4902
Biowin2 (Non-Linear Model) : 0.2880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6462 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4717 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3999
Biowin6 (MITI Non-Linear Model): 0.2970
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1310
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.77 Pa (0.0508 mm Hg)
Log Koa (Koawin est ): 6.582
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.43E-007
Octanol/air (Koa) model: 9.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.6E-005
Mackay model : 3.54E-005
Octanol/air (Koa) model: 7.5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.0734 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.245 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):
2.57E-005 (Junge-Pankow, Mackay avg)
7.5E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 77.25 L/kg (MCI method)
Log Koc: 1.888 (MCI method)
Koc : 212.8 L/kg (Kow method)
Log Koc: 2.328 (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 = 1.831 (BCF = 67.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0875 days (HL = 0.8176 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.103 (BCF = 126.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.103 (BAF = 126.7)
log Kow used: 3.28 (expkow database)
Volatilization from Water:
Henry LC: 1.22E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 60.87 hours (2.536 days)
Half-Life from Model Lake : 768.2 hours (32.01 days)
Removal In Wastewater Treatment:
Total removal: 9.51 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.73 percent
Total to Air: 0.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0342 0.509 1000
Water 25.9 900 1000
Soil 73.9 1.8e+003 1000
Sediment 0.146 8.1e+003 0
Persistence Time: 825 hr