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CAS Number: 89272-60-6
SMILES : CC(CCC=C(C)C)CC(C)(C)O
CHEM :
MOL FOR: C12 H24 O1
MOL WT : 184.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 4.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 232.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0102 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.36 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 28.15
log Kow used: 4.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 115.76 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E-004 atm-m3/mole (1.01E+001 Pa-m3/mole)
Group Method: 4.55E-005 atm-m3/mole (4.62E+000 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: 8.788E-005 atm-m3/mole (8.904E+000 Pa-m3/mole)
VP: 0.0102 mm Hg (source: MPBPVP)
WS: 28.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.43 (KowWin est)
Log Kaw used: -2.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.818
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4759
Biowin2 (Non-Linear Model) : 0.2088
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5797 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4284 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3372
Biowin6 (MITI Non-Linear Model): 0.2531
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0574
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): 1.27 Pa (0.00952 mm Hg)
Log Koa (Koawin est ): 6.818
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.36E-006
Octanol/air (Koa) model: 1.61E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.54E-005
Mackay model : 0.000189
Octanol/air (Koa) model: 0.000129
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.3753 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.305 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000137 (Junge-Pankow, Mackay avg)
0.000129 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 204.6 L/kg (MCI method)
Log Koc: 2.311 (MCI method)
Koc : 920.5 L/kg (Kow method)
Log Koc: 2.964 (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 v3.01):
Log BCF from regression-based method = 2.588 (BCF = 386.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2580 days (HL = 1.811 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.774 (BCF = 594.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.776 (BAF = 596.9)
log Kow used: 4.43 (estimated)
Volatilization from Water:
Henry LC: 0.0001 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.334 hours
Half-Life from Model Lake : 215.7 hours (8.986 days)
Removal In Wastewater Treatment:
Total removal: 53.81 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 51.09 percent
Total to Air: 2.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0462 0.514 1000
Water 18.5 900 1000
Soil 81.2 1.8e+003 1000
Sediment 0.222 8.1e+003 0
Persistence Time: 788 hr