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CAS Number: 93882-22-5
SMILES : CC(C)CCCC=C(C(C)(C)C)O
CHEM : (Z)-2,2,8-trimethylnon-3-en-3-ol
MOL FOR: C12 H24 O1
MOL WT : 184.32
------------------------------ 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) = 4.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 259.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0018 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.24 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.11
log Kow used: 4.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8994 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.72E-004 atm-m3/mole (6.81E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.404E-004 atm-m3/mole (1.422E+001 Pa-m3/mole)
VP: 0.0018 mm Hg (source: MPBPVP)
WS: 3.11 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.95 (KowWin est)
Log Kaw used: -1.561 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.511
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6346
Biowin2 (Non-Linear Model) : 0.4467
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7397 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5578 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4984
Biowin6 (MITI Non-Linear Model): 0.4805
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0754
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): 0.239 Pa (0.00179 mm Hg)
Log Koa (Koawin est ): 6.511
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E-005
Octanol/air (Koa) model: 7.96E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000454
Mackay model : 0.001
Octanol/air (Koa) model: 6.37E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.2375 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.362 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.000729 (Junge-Pankow, Mackay avg)
6.37E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 211.3 L/kg (MCI method)
Log Koc: 2.325 (MCI method)
Koc : 1785 L/kg (Kow method)
Log Koc: 3.252 (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 = 2.933 (BCF = 856.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3572 days (HL = 2.276 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.926 (BCF = 844.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.937 (BAF = 864.1)
log Kow used: 4.95 (estimated)
Volatilization from Water:
Henry LC: 0.000672 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.568 hours
Half-Life from Model Lake : 141.9 hours (5.911 days)
Removal In Wastewater Treatment:
Total removal: 78.26 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 72.66 percent
Total to Air: 4.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.523 2.45 1000
Water 21.5 900 1000
Soil 77.7 1.8e+003 1000
Sediment 0.264 8.1e+003 0
Persistence Time: 452 hr