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CAS Number: 38618-23-4
SMILES : CC(C)C1CCC(C)CC1OCCO
CHEM : 2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}ethanol
MOL FOR: C12 H24 O2
MOL WT : 200.32
------------------------------ 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) = 3.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 277.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000463 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0618 (Modified Grain method)
Subcooled liquid VP: 0.000554 mm Hg (25 deg C, Mod-Grain method)
: 0.0739 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: 3.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1915.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.36E-007 atm-m3/mole (2.39E-002 Pa-m3/mole)
Group Method: 5.48E-008 atm-m3/mole (5.55E-003 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: 3.894E-007 atm-m3/mole (3.946E-002 Pa-m3/mole)
VP: 0.000463 mm Hg (source: MPBPVP)
WS: 313 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.11 (KowWin est)
Log Kaw used: -5.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.126
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4635
Biowin2 (Non-Linear Model) : 0.1046
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9078 (weeks )
Biowin4 (Primary Survey Model) : 3.6784 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4247
Biowin6 (MITI Non-Linear Model): 0.2276
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1173
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): 0.0739 Pa (0.000554 mm Hg)
Log Koa (Koawin est ): 8.126
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.06E-005
Octanol/air (Koa) model: 3.28E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00146
Mackay model : 0.00324
Octanol/air (Koa) model: 0.00262
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.7446 E-12 cm3/molecule-sec
Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.003 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00235 (Junge-Pankow, Mackay avg)
0.00262 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 75.06 L/kg (MCI method)
Log Koc: 1.875 (MCI method)
Koc : 139.1 L/kg (Kow method)
Log Koc: 2.143 (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 = 1.717 (BCF = 52.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2617 days (HL = 0.5474 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.927 (BCF = 84.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.927 (BAF = 84.6)
log Kow used: 3.11 (estimated)
Volatilization from Water:
Henry LC: 5.48E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.512E+004 hours (630.1 days)
Half-Life from Model Lake : 1.651E+005 hours (6879 days)
Removal In Wastewater Treatment:
Total removal: 6.74 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.61 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 0.38 6 1000
Water 25.7 360 1000
Soil 73.8 720 1000
Sediment 0.126 3.24e+003 0
Persistence Time: 516 hr