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CAS Number: 216970-21-7
SMILES : CC2(C)CCC1CC(CCC2C1=C)OC
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) = 4.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 250.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0315 (Modified Grain method)
VP (Pa, 25 deg C) : 4.2 (Modified Grain method)
Subcooled liquid VP: 0.043 mm Hg (25 deg C, Mod-Grain method)
: 5.73 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.207
log Kow used: 4.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.528 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.42E-003 atm-m3/mole (4.48E+002 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: 3.913E-003 atm-m3/mole (3.965E+002 Pa-m3/mole)
VP: 0.0315 mm Hg (source: MPBPVP)
WS: 2.21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.98 (KowWin est)
Log Kaw used: -0.743 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.723
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1171
Biowin2 (Non-Linear Model) : 0.0060
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5180 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3840 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3110
Biowin6 (MITI Non-Linear Model): 0.0922
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6229
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): 5.73 Pa (0.043 mm Hg)
Log Koa (Koawin est ): 5.723
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.23E-007
Octanol/air (Koa) model: 1.3E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.89E-005
Mackay model : 4.19E-005
Octanol/air (Koa) model: 1.04E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 83.4031 E-12 cm3/molecule-sec
Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.539 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
3.04E-005 (Junge-Pankow, Mackay avg)
1.04E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2510 L/kg (MCI method)
Log Koc: 3.400 (MCI method)
Koc : 3882 L/kg (Kow method)
Log Koc: 3.589 (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 = 2.954 (BCF = 899.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2378 days (HL = 17.29 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.570 (BCF = 3718)
Log BAF Arnot-Gobas method (upper trophic) = 3.840 (BAF = 6918)
log Kow used: 4.98 (estimated)
Volatilization from Water:
Henry LC: 0.00442 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.664 hours
Half-Life from Model Lake : 139.2 hours (5.799 days)
Removal In Wastewater Treatment:
Total removal: 85.46 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 65.69 percent
Total to Air: 19.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.434 2.71 1000
Water 14 900 1000
Soil 83.6 1.8e+003 1000
Sediment 1.99 8.1e+003 0
Persistence Time: 580 hr