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CAS Number: 195863-84-4
SMILES : CC(C)C1CCC(C)CC1OCC(C)(O)CO
CHEM : 2-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,
2-diol
MOL FOR: C14 H28 O3
MOL WT : 244.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 334.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.64E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000219 (Modified Grain method)
Subcooled liquid VP: 7.46E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000994 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 81.61
log Kow used: 2.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11784 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-008 atm-m3/mole (1.54E-003 Pa-m3/mole)
Group Method: 1.34E-012 atm-m3/mole (1.36E-007 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: 6.462E-009 atm-m3/mole (6.547E-004 Pa-m3/mole)
VP: 1.64E-006 mm Hg (source: MPBPVP)
WS: 81.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.92 (KowWin est)
Log Kaw used: -6.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.127
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2586
Biowin2 (Non-Linear Model) : 0.0110
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5983 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4614 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3617
Biowin6 (MITI Non-Linear Model): 0.1115
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2965
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): 0.000995 Pa (7.46E-006 mm Hg)
Log Koa (Koawin est ): 9.127
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00302
Octanol/air (Koa) model: 0.000329
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0982
Mackay model : 0.194
Octanol/air (Koa) model: 0.0256
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.4451 E-12 cm3/molecule-sec
Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.932 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.146 (Junge-Pankow, Mackay avg)
0.0256 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.37 L/kg (MCI method)
Log Koc: 1.187 (MCI method)
Koc : 42.34 L/kg (Kow method)
Log Koc: 1.627 (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 = 1.593 (BCF = 39.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4855 days (HL = 0.3269 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.722 (BCF = 52.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.722 (BAF = 52.72)
log Kow used: 2.92 (estimated)
Volatilization from Water:
Henry LC: 1.52E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.022E+004 hours (2509 days)
Half-Life from Model Lake : 6.57E+005 hours (2.738E+004 days)
Removal In Wastewater Treatment:
Total removal: 5.07 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.95 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 0.109 3.86 1000
Water 34.8 900 1000
Soil 65 1.8e+003 1000
Sediment 0.092 8.1e+003 0
Persistence Time: 933 hr