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CAS Number: 104864-90-6
SMILES : CC1(C)C(C)=CCC1C(=C)CC(C)CO
CHEM :
MOL FOR: C14 H24 O1
MOL WT : 208.35
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 283.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000235 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0313 (Modified Grain method)
Subcooled liquid VP: 0.000398 mm Hg (25 deg C, Mod-Grain method)
: 0.0531 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.204
log Kow used: 5.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.716 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.31E-005 atm-m3/mole (4.37E+000 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: 1.238E-005 atm-m3/mole (1.254E+000 Pa-m3/mole)
VP: 0.000235 mm Hg (source: MPBPVP)
WS: 5.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.14 (KowWin est)
Log Kaw used: -2.754 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.894
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6232
Biowin2 (Non-Linear Model) : 0.3647
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6866 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5232 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4216
Biowin6 (MITI Non-Linear Model): 0.2580
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0987
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): 0.0531 Pa (0.000398 mm Hg)
Log Koa (Koawin est ): 7.894
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.65E-005
Octanol/air (Koa) model: 1.92E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00204
Mackay model : 0.0045
Octanol/air (Koa) model: 0.00154
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 149.7962 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.857 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
Half-Life = 0.133 Days (at 7E11 mol/cm3)
Half-Life = 3.200 Hrs
Fraction sorbed to airborne particulates (phi):
0.00327 (Junge-Pankow, Mackay avg)
0.00154 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 748.5 L/kg (MCI method)
Log Koc: 2.874 (MCI method)
Koc : 2274 L/kg (Kow method)
Log Koc: 3.357 (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 = 3.060 (BCF = 1148 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3921 days (HL = 2.467 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.968 (BCF = 929.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.986 (BAF = 968.9)
log Kow used: 5.14 (estimated)
Volatilization from Water:
Henry LC: 4.31E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 21.08 hours
Half-Life from Model Lake : 351 hours (14.63 days)
Removal In Wastewater Treatment:
Total removal: 81.79 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.78 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0652 1.12 1000
Water 16.4 900 1000
Soil 82.8 1.8e+003 1000
Sediment 0.674 8.1e+003 0
Persistence Time: 979 hr