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CAS Number: 243447-93-0
SMILES : CC12CC13C(OCC3(C(C4C2CC(C4)(C)C)O)O)OC
CHEM :
MOL FOR: C16 H26 O4
MOL WT : 282.38
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 359.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 139.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.83E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.18E-005 (Modified Grain method)
Subcooled liquid VP: 1.28E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1751
log Kow used: 1.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4723.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-011 atm-m3/mole (1.30E-006 Pa-m3/mole)
Group Method: 3.38E-016 atm-m3/mole (3.42E-011 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: 1.874E-011 atm-m3/mole (1.899E-006 Pa-m3/mole)
VP: 8.83E-008 mm Hg (source: MPBPVP)
WS: 1.75E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.11 (KowWin est)
Log Kaw used: -9.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.391
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6586
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8693 (months )
Biowin4 (Primary Survey Model) : 2.9365 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4369
Biowin6 (MITI Non-Linear Model): 0.0610
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5231
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): 0.000171 Pa (1.28E-006 mm Hg)
Log Koa (Koawin est ): 10.391
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0176
Octanol/air (Koa) model: 0.00604
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.388
Mackay model : 0.584
Octanol/air (Koa) model: 0.326
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.2513 E-12 cm3/molecule-sec
Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.166 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.486 (Junge-Pankow, Mackay avg)
0.326 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.62 L/kg (MCI method)
Log Koc: 1.026 (MCI method)
Koc : 3.428 L/kg (Kow method)
Log Koc: 0.535 (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 = 0.399 (BCF = 2.508 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9432 days (HL = 0.114 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.300 (BCF = 1.997)
Log BAF Arnot-Gobas method (upper trophic) = 0.300 (BAF = 1.997)
log Kow used: 1.11 (estimated)
Volatilization from Water:
Henry LC: 1.28E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.686E+007 hours (3.203E+006 days)
Half-Life from Model Lake : 8.385E+008 hours (3.494E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000211 4.33 1000
Water 36.5 1.44e+003 1000
Soil 63.5 2.88e+003 1000
Sediment 0.0895 1.3e+004 0
Persistence Time: 1.44e+003 hr