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CAS Num: 020126-76-5
SMILES : C(CC(C1)(O)C(C)C)=C(C1)C
CHEM : 3-CYCLOHEXEN-1-OL, 4-METHYL-1-(1-METHYLETHYL)-, (R)-
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) = 3.26
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 211.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0427 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.7 (Mean VP of Antoine & Grain methods)
BP (exp database): 209 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 386.6
log Kow used: 3.26 (expkow database)
no-melting pt equation used
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)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.242E-005 atm-m3/mole (2.271E+000 Pa-m3/mole)
VP: 0.0427 mm Hg (source: MPBPVP)
WS: 387 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.26 (exp database)
Log Kaw used: -3.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.450
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) : 0.3368
Biowin6 (MITI Non-Linear Model): 0.3032
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3363
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): 5.15 Pa (0.0386 mm Hg)
Log Koa (Koawin est ): 6.450
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.83E-007
Octanol/air (Koa) model: 6.92E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.11E-005
Mackay model : 4.66E-005
Octanol/air (Koa) model: 5.53E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.9461 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.235 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):
3.38E-005 (Junge-Pankow, Mackay avg)
5.53E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 81.56 L/kg (MCI method)
Log Koc: 1.911 (MCI method)
Koc : 207.4 L/kg (Kow method)
Log Koc: 2.317 (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 = 1.818 (BCF = 65.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2974 days (HL = 0.5042 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.001 (BCF = 100.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.001 (BAF = 100.3)
log Kow used: 3.26 (expkow database)
Volatilization from Water:
Henry LC: 3.15E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 232.1 hours (9.671 days)
Half-Life from Model Lake : 2636 hours (109.8 days)
Removal In Wastewater Treatment:
Total removal: 8.78 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.46 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0301 0.508 1000
Water 26 900 1000
Soil 73.8 1.8e+003 1000
Sediment 0.151 8.1e+003 0
Persistence Time: 863 hr