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CAS Number:
SMILES : O=C1C(O)(C2(C(C1)C)CC(CC(C)(C)C2)(C)C)C
CHEM :
MOL FOR: C16 H28 O2
MOL WT : 252.40
------------------------------ 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) = 4.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 327.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.85E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000379 (Modified Grain method)
Subcooled liquid VP: 2.25E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.003 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.254
log Kow used: 4.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4212 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.98E-005 atm-m3/mole (6.06E+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: 1.801E-007 atm-m3/mole (1.825E-002 Pa-m3/mole)
VP: 2.85E-006 mm Hg (source: MPBPVP)
WS: 5.25 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.86 (KowWin est)
Log Kaw used: -2.612 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.472
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1015
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7704 (months )
Biowin4 (Primary Survey Model) : 2.8476 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4433
Biowin6 (MITI Non-Linear Model): 0.1981
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8108
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): 0.003 Pa (2.25E-005 mm Hg)
Log Koa (Koawin est ): 7.472
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.001
Octanol/air (Koa) model: 7.28E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0349
Mackay model : 0.0741
Octanol/air (Koa) model: 0.000582
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.2533 E-12 cm3/molecule-sec
Half-Life = 0.873 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.475 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0545 (Junge-Pankow, Mackay avg)
0.000582 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 191.2 L/kg (MCI method)
Log Koc: 2.281 (MCI method)
Koc : 2497 L/kg (Kow method)
Log Koc: 3.397 (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 = 2.873 (BCF = 747.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4514 days (HL = 2.827 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.999 (BCF = 998.1)
Log BAF Arnot-Gobas method (upper trophic) = 3.012 (BAF = 1027)
log Kow used: 4.86 (estimated)
Volatilization from Water:
Henry LC: 5.98E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.18 hours
Half-Life from Model Lake : 320.6 hours (13.36 days)
Removal In Wastewater Treatment:
Total removal: 73.12 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 71.76 percent
Total to Air: 0.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.918 20.9 1000
Water 16.6 1.44e+003 1000
Soil 82.3 2.88e+003 1000
Sediment 0.198 1.3e+004 0
Persistence Time: 1.19e+003 hr