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CAS Number: 28804-53-7
SMILES : CC1CCC(C(C1)OCCOCCO)C(C)C
CHEM : 2-[2-(2-isopropyl-5-methyl-cyclohexoxy)ethoxy]ethanol
MOL FOR: C14 H28 O3
MOL WT : 244.38
------------------------------ 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) = 2.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 322.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.24E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00165 (Modified Grain method)
Subcooled liquid VP: 3.21E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00428 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 313.4
log Kow used: 2.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3708.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.67E-009 atm-m3/mole (3.72E-004 Pa-m3/mole)
Group Method: 1.17E-010 atm-m3/mole (1.19E-005 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: 1.272E-008 atm-m3/mole (1.289E-003 Pa-m3/mole)
VP: 1.24E-005 mm Hg (source: MPBPVP)
WS: 313 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (KowWin est)
Log Kaw used: -6.824 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.654
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0952
Biowin2 (Non-Linear Model) : 0.0020
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8018 (weeks )
Biowin4 (Primary Survey Model) : 3.6051 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3939
Biowin6 (MITI Non-Linear Model): 0.1491
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0879
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): 0.00428 Pa (3.21E-005 mm Hg)
Log Koa (Koawin est ): 9.654
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000701
Octanol/air (Koa) model: 0.00111
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0247
Mackay model : 0.0531
Octanol/air (Koa) model: 0.0813
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.7602 E-12 cm3/molecule-sec
Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.261 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0389 (Junge-Pankow, Mackay avg)
0.0813 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 61.06 L/kg (MCI method)
Log Koc: 1.786 (MCI method)
Koc : 79.03 L/kg (Kow method)
Log Koc: 1.898 (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 = 1.536 (BCF = 34.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4339 days (HL = 0.3683 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.685 (BCF = 48.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.685 (BAF = 48.37)
log Kow used: 2.83 (estimated)
Volatilization from Water:
Henry LC: 1.17E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.823E+006 hours (3.259E+005 days)
Half-Life from Model Lake : 8.534E+007 hours (3.556E+006 days)
Removal In Wastewater Treatment:
Total removal: 4.48 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.37 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00224 4.52 1000
Water 21.1 360 1000
Soil 78.8 720 1000
Sediment 0.0914 3.24e+003 0
Persistence Time: 725 hr