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CAS Number: 87118-95-4
SMILES : CC(C(C)C(C)C(C)(C)C)C(C)O
CHEM : 3,4,5,6,6-pentamethyl-2-heptanol
MOL FOR: C12 H26 O1
MOL WT : 186.34
------------------------------ 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) = 4.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 205.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0515 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.87 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 31.07
log Kow used: 4.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 151.51 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.63E-005 atm-m3/mole (9.76E+000 Pa-m3/mole)
Group Method: 5.35E-004 atm-m3/mole (5.42E+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: 4.064E-004 atm-m3/mole (4.118E+001 Pa-m3/mole)
VP: 0.0515 mm Hg (source: MPBPVP)
WS: 31.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.36 (KowWin est)
Log Kaw used: -2.405 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.765
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6336
Biowin2 (Non-Linear Model) : 0.4396
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7352 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5549 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1867
Biowin6 (MITI Non-Linear Model): 0.1527
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5858
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): 6.2 Pa (0.0465 mm Hg)
Log Koa (Koawin est ): 6.765
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.84E-007
Octanol/air (Koa) model: 1.43E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.75E-005
Mackay model : 3.87E-005
Octanol/air (Koa) model: 0.000114
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.4677 E-12 cm3/molecule-sec
Half-Life = 0.579 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.950 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.81E-005 (Junge-Pankow, Mackay avg)
0.000114 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 174 L/kg (MCI method)
Log Koc: 2.240 (MCI method)
Koc : 842 L/kg (Kow method)
Log Koc: 2.925 (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 = 2.547 (BCF = 352.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0826 days (HL = 0.8267 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.484 (BCF = 304.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.485 (BAF = 305.2)
log Kow used: 4.36 (estimated)
Volatilization from Water:
Henry LC: 9.63E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.692 hours
Half-Life from Model Lake : 220.2 hours (9.175 days)
Removal In Wastewater Treatment:
Total removal: 50.18 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 47.37 percent
Total to Air: 2.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.07 13.9 1000
Water 19.3 900 1000
Soil 79.5 1.8e+003 1000
Sediment 0.2 8.1e+003 0
Persistence Time: 778 hr