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CAS Number: 72812-40-9
SMILES : OCC1(CCC(=CC1C)C)C
CHEM : 3-Cyclohexene-1-methanol, 1,2,4(or 1,3,5)-trimethyl-
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 232.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00896 (Modified Grain method)
VP (Pa, 25 deg C) : 1.19 (Modified Grain method)
Subcooled liquid VP: 0.00921 mm Hg (25 deg C, Mod-Grain method)
: 1.23 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 335.7
log Kow used: 3.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1099.3 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: 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: 5.417E-006 atm-m3/mole (5.489E-001 Pa-m3/mole)
VP: 0.00896 mm Hg (source: MPBPVP)
WS: 336 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.33 (KowWin est)
Log Kaw used: -3.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.520
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6489
Biowin2 (Non-Linear Model) : 0.5530
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8061 (weeks )
Biowin4 (Primary Survey Model) : 3.6012 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5907
Biowin6 (MITI Non-Linear Model): 0.5831
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1478
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): 1.23 Pa (0.00921 mm Hg)
Log Koa (Koawin est ): 6.520
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.44E-006
Octanol/air (Koa) model: 8.13E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.82E-005
Mackay model : 0.000195
Octanol/air (Koa) model: 6.5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.4795 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.330 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):
0.000142 (Junge-Pankow, Mackay avg)
6.5E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 85.37 L/kg (MCI method)
Log Koc: 1.931 (MCI method)
Koc : 226.8 L/kg (Kow method)
Log Koc: 2.356 (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 = 1.865 (BCF = 73.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2052 days (HL = 0.6235 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.084 (BCF = 121.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.084 (BAF = 121.2)
log Kow used: 3.33 (estimated)
Volatilization from Water:
Henry LC: 1.58E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 47.29 hours (1.97 days)
Half-Life from Model Lake : 620 hours (25.83 days)
Removal In Wastewater Treatment:
Total removal: 10.46 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.51 percent
Total to Air: 0.80 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0646 0.516 1000
Water 28.4 360 1000
Soil 71.4 720 1000
Sediment 0.15 3.24e+003 0
Persistence Time: 418 hr