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CAS Num: 070788-30-6
SMILES : OC(CCC(C(CCC1)(C)C)C1C)CCC
CHEM : Cyclohexanepropanol, 2,2,6-trimethyl-a-propyl-
MOL FOR: C15 H30 O1
MOL WT : 226.41
------------------------------ 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) = 5.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 295.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.5E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0127 (Modified Grain method)
Subcooled liquid VP: 0.000186 mm Hg (25 deg C, Mod-Grain method)
: 0.0247 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.149
log Kow used: 5.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1377 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.27E-005 atm-m3/mole (6.35E+000 Pa-m3/mole)
Group Method: 1.44E-004 atm-m3/mole (1.46E+001 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: 2.463E-005 atm-m3/mole (2.496E+000 Pa-m3/mole)
VP: 9.5E-005 mm Hg (source: MPBPVP)
WS: 1.15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.80 (KowWin est)
Log Kaw used: -2.591 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.391
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6146
Biowin2 (Non-Linear Model) : 0.3075
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6467 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4971 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5000
Biowin6 (MITI Non-Linear Model): 0.3868
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0267
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): 0.0248 Pa (0.000186 mm Hg)
Log Koa (Koawin est ): 8.391
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000121
Octanol/air (Koa) model: 6.04E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00435
Mackay model : 0.00958
Octanol/air (Koa) model: 0.00481
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.2539 E-12 cm3/molecule-sec
Half-Life = 0.392 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.709 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00697 (Junge-Pankow, Mackay avg)
0.00481 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1500 L/kg (MCI method)
Log Koc: 3.176 (MCI method)
Koc : 5270 L/kg (Kow method)
Log Koc: 3.722 (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 = 3.493 (BCF = 3113 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5046 days (HL = 3.196 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.055 (BCF = 1135)
Log BAF Arnot-Gobas method (upper trophic) = 3.173 (BAF = 1488)
log Kow used: 5.80 (estimated)
Volatilization from Water:
Henry LC: 0.000144 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.653 hours
Half-Life from Model Lake : 209.7 hours (8.736 days)
Removal In Wastewater Treatment:
Total removal: 91.13 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.14 percent
Total to Air: 0.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.573 9.42 1000
Water 13.3 900 1000
Soil 85.1 1.8e+003 1000
Sediment 1.08 8.1e+003 0
Persistence Time: 959 hr