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CAS Number: 77628-62-7
SMILES : O=C(C1CC2C(=CC1)C(CC2C)(C)C)C
CHEM :
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ 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) = 3.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00782 (Modified Grain method)
VP (Pa, 25 deg C) : 1.04 (Modified Grain method)
Subcooled liquid VP: 0.0169 mm Hg (25 deg C, Mod-Grain method)
: 2.25 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 24.6
log Kow used: 3.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.232 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.26E-004 atm-m3/mole (2.29E+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: 8.630E-005 atm-m3/mole (8.745E+000 Pa-m3/mole)
VP: 0.00782 mm Hg (source: MPBPVP)
WS: 24.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.77 (KowWin est)
Log Kaw used: -2.034 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.804
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4722
Biowin2 (Non-Linear Model) : 0.1094
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3744 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3880
Biowin6 (MITI Non-Linear Model): 0.1454
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5235
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): 2.25 Pa (0.0169 mm Hg)
Log Koa (Koawin est ): 5.804
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.33E-006
Octanol/air (Koa) model: 1.56E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.81E-005
Mackay model : 0.000106
Octanol/air (Koa) model: 1.25E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.4893 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.252 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
7.73E-005 (Junge-Pankow, Mackay avg)
1.25E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1191 L/kg (MCI method)
Log Koc: 3.076 (MCI method)
Koc : 1607 L/kg (Kow method)
Log Koc: 3.206 (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 = 2.153 (BCF = 142.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6668 days (HL = 4.643 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.670 (BCF = 467.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.673 (BAF = 470.7)
log Kow used: 3.77 (estimated)
Volatilization from Water:
Henry LC: 0.000226 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.187 hours
Half-Life from Model Lake : 177 hours (7.376 days)
Removal In Wastewater Treatment:
Total removal: 27.69 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 19.68 percent
Total to Air: 7.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.116 1.5 1000
Water 12.7 900 1000
Soil 86.4 1.8e+003 1000
Sediment 0.841 8.1e+003 0
Persistence Time: 903 hr