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CAS Num: 002216-51-5
SMILES : OC(C(CCC1C)C(C)C)C1
CHEM : Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1R-(1.alpha.,2.beta.,5.al
pha.) -
MOL FOR: C10 H20 O1
MOL WT : 156.27
------------------------------ 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) = 3.38
Log Kow (Exper. database match) = 3.40
Exper. Ref: GRIFFIN,S ET AL. (1999)
Log Kow (Exper. database match) = 3.40
Exper. Ref: GRIFFIN,S ET AL. (1999)
Log Kow (Exper. database match) = 3.19
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 218.94 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00767 (Modified Grain method)
VP (Pa, 25 deg C) : 1.02 (Modified Grain method)
MP (exp database): 79.5 deg C
BP (exp database): 216 deg C
VP (exp database): 6.37E-02 mm Hg (8.49E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.22 mm Hg (25 deg C, exp database VP )
: 29.4 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 434.5
log Kow used: 3.19 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 456 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 420 mg/L (25 deg C)
Exper. Ref: WAKITA,K ET AL. (1986)
Water Sol (Exper. database match) = 490 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 941.74 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-005 atm-m3/mole (1.54E+000 Pa-m3/mole)
Group Method: 2.56E-005 atm-m3/mole (2.60E+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: 3.630E-006 atm-m3/mole (3.678E-001 Pa-m3/mole)
VP: 0.00767 mm Hg (source: MPBPVP)
WS: 435 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.19 (exp database)
Log Kaw used: -3.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.397
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8319
Biowin2 (Non-Linear Model) : 0.8707
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0138 (weeks )
Biowin4 (Primary Survey Model) : 3.7517 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4554
Biowin6 (MITI Non-Linear Model): 0.3314
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3226
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): 29.3 Pa (0.22 mm Hg)
Log Koa (Koawin est ): 6.397
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E-007
Octanol/air (Koa) model: 6.12E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.69E-006
Mackay model : 8.18E-006
Octanol/air (Koa) model: 4.9E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.0849 E-12 cm3/molecule-sec
Half-Life = 0.444 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.329 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.94E-006 (Junge-Pankow, Mackay avg)
4.9E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 88.15 L/kg (MCI method)
Log Koc: 1.945 (MCI method)
Koc : 189.7 L/kg (Kow method)
Log Koc: 2.278 (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 = 1.772 (BCF = 59.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1483 days (HL = 0.7108 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.368 (BCF = 23.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.368 (BAF = 23.36)
log Kow used: 3.19 (expkow database)
Volatilization from Water:
Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 29.87 hours (1.244 days)
Half-Life from Model Lake : 430.6 hours (17.94 days)
Removal In Wastewater Treatment:
Total removal: 8.92 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.48 percent
Total to Air: 1.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.2 10.7 1000
Water 27.8 360 1000
Soil 70.9 720 1000
Sediment 0.15 3.24e+003 0
Persistence Time: 417 hr