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CAS Num: 018368-91-7
SMILES : C1C2(CCC1C(C)(C)C2(O)CC)C
CHEM :
MOL FOR: C12 H22 O1
MOL WT : 182.31
------------------------------ 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) = 3.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 229.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00801 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07 (Modified Grain method)
Subcooled liquid VP: 0.0115 mm Hg (25 deg C, Mod-Grain method)
: 1.53 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 99.48
log Kow used: 3.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 108.66 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-005 atm-m3/mole (1.20E+000 Pa-m3/mole)
Group Method: 3.79E-006 atm-m3/mole (3.84E-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: 1.931E-005 atm-m3/mole (1.957E+000 Pa-m3/mole)
VP: 0.00801 mm Hg (source: MPBPVP)
WS: 99.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.80 (KowWin est)
Log Kaw used: -3.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.117
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1090
Biowin2 (Non-Linear Model) : 0.0086
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1599 (months )
Biowin4 (Primary Survey Model) : 3.1244 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4953
Biowin6 (MITI Non-Linear Model): 0.3886
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7795
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): 1.53 Pa (0.0115 mm Hg)
Log Koa (Koawin est ): 7.117
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-006
Octanol/air (Koa) model: 3.21E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.07E-005
Mackay model : 0.000156
Octanol/air (Koa) model: 0.000257
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.2245 E-12 cm3/molecule-sec
Half-Life = 1.301 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.606 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000114 (Junge-Pankow, Mackay avg)
0.000257 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 220.5 L/kg (MCI method)
Log Koc: 2.343 (MCI method)
Koc : 412.6 L/kg (Kow method)
Log Koc: 2.616 (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 = 2.172 (BCF = 148.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2205 days (HL = 1.661 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.530 (BCF = 338.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.530 (BAF = 339.2)
log Kow used: 3.80 (estimated)
Volatilization from Water:
Henry LC: 3.79E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 210 hours (8.748 days)
Half-Life from Model Lake : 2404 hours (100.2 days)
Removal In Wastewater Treatment:
Total removal: 21.98 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 21.56 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.753 31.2 1000
Water 18.1 1.44e+003 1000
Soil 80.9 2.88e+003 1000
Sediment 0.247 1.3e+004 0
Persistence Time: 1.42e+003 hr