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CAS Number: 3466-15-7
SMILES : CC1C23C(C(CC2=C(C(=C)C3)C)CC1)(C)C
CHEM :
MOL FOR: C16 H24
MOL WT : 216.37
------------------------------ 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) = 6.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0113 (Modified Grain method)
VP (Pa, 25 deg C) : 1.5 (Modified Grain method)
Subcooled liquid VP: 0.0244 mm Hg (25 deg C, Mod-Grain method)
: 3.26 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04497
log Kow used: 6.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.15544 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.89E-001 atm-m3/mole (3.94E+004 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: 7.154E-002 atm-m3/mole (7.249E+003 Pa-m3/mole)
VP: 0.0113 mm Hg (source: MPBPVP)
WS: 0.045 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.28 (KowWin est)
Log Kaw used: 1.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.079
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2767
Biowin2 (Non-Linear Model) : 0.0290
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2968 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2287 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3215
Biowin6 (MITI Non-Linear Model): 0.1090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6989
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 3.4570
BioHC Half-Life (days) : 2864.3831
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.25 Pa (0.0244 mm Hg)
Log Koa (Koawin est ): 5.079
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.22E-007
Octanol/air (Koa) model: 2.94E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.33E-005
Mackay model : 7.38E-005
Octanol/air (Koa) model: 2.36E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 270.1799 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.504 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.419 Min
Fraction sorbed to airborne particulates (phi):
5.35E-005 (Junge-Pankow, Mackay avg)
2.36E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.9E+004 L/kg (MCI method)
Log Koc: 4.462 (MCI method)
Koc : 2.818E+005 L/kg (Kow method)
Log Koc: 5.450 (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 = 3.813 (BCF = 6499 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4784 days (HL = 30.09 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.800 (BCF = 6311)
Log BAF Arnot-Gobas method (upper trophic) = 5.355 (BAF = 2.263e+005)
log Kow used: 6.28 (estimated)
Volatilization from Water:
Henry LC: 0.389 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.503 hours
Half-Life from Model Lake : 139.7 hours (5.822 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.52 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 66.17 percent
Total to Air: 32.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0381 0.109 1000
Water 24.6 900 1000
Soil 38.2 1.8e+003 1000
Sediment 37.2 8.1e+003 0
Persistence Time: 329 hr