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CAS Number: 21446-02-6
SMILES : CC1(CCC(C2(CC2C3C1CC3(C)C)C)O)O
CHEM :
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 325.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.97E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000263 (Modified Grain method)
Subcooled liquid VP: 1.33E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00178 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 26.19
log Kow used: 3.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 236.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.46E-007 atm-m3/mole (4.52E-002 Pa-m3/mole)
Group Method: 3.38E-011 atm-m3/mole (3.42E-006 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: 2.359E-008 atm-m3/mole (2.390E-003 Pa-m3/mole)
VP: 1.97E-006 mm Hg (source: MPBPVP)
WS: 26.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.54 (KowWin est)
Log Kaw used: -4.739 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.279
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2410
Biowin2 (Non-Linear Model) : 0.0118
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1960 (months )
Biowin4 (Primary Survey Model) : 3.1730 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4973
Biowin6 (MITI Non-Linear Model): 0.1613
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6744
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): 0.00177 Pa (1.33E-005 mm Hg)
Log Koa (Koawin est ): 8.279
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00169
Octanol/air (Koa) model: 4.67E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0576
Mackay model : 0.119
Octanol/air (Koa) model: 0.00372
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.9796 E-12 cm3/molecule-sec
Half-Life = 0.487 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.840 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0884 (Junge-Pankow, Mackay avg)
0.00372 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 93.26 L/kg (MCI method)
Log Koc: 1.970 (MCI method)
Koc : 114.9 L/kg (Kow method)
Log Koc: 2.060 (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 = 2.000 (BCF = 100 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0451 days (HL = 1.109 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.310 (BCF = 204)
Log BAF Arnot-Gobas method (upper trophic) = 2.310 (BAF = 204.1)
log Kow used: 3.54 (estimated)
Volatilization from Water:
Henry LC: 4.46E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2028 hours (84.51 days)
Half-Life from Model Lake : 2.226E+004 hours (927.4 days)
Removal In Wastewater Treatment:
Total removal: 13.99 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.78 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.346 11.7 1000
Water 22.4 1.44e+003 1000
Soil 77.1 2.88e+003 1000
Sediment 0.148 1.3e+004 0
Persistence Time: 1.32e+003 hr