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CAS Number: 217817-09-9
SMILES : Cc1coc2c1C(=O)C3C(CCC(C3(C2)C)O)(C)O
CHEM :
MOL FOR: C15 H20 O4
MOL WT : 264.32
------------------------------ 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) = 2.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.58E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.14E-006 (Modified Grain method)
Subcooled liquid VP: 1.83E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.44E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 306.6
log Kow used: 2.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13098 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-011 atm-m3/mole (2.28E-006 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: 9.733E-012 atm-m3/mole (9.862E-007 Pa-m3/mole)
VP: 8.58E-009 mm Hg (source: MPBPVP)
WS: 307 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.12 (KowWin est)
Log Kaw used: -9.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.156
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5287
Biowin2 (Non-Linear Model) : 0.0853
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1786 (months )
Biowin4 (Primary Survey Model) : 3.1297 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3990
Biowin6 (MITI Non-Linear Model): 0.1286
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0008
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): 2.44E-005 Pa (1.83E-007 mm Hg)
Log Koa (Koawin est ): 11.156
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.123
Octanol/air (Koa) model: 0.0352
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.816
Mackay model : 0.908
Octanol/air (Koa) model: 0.738
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 142.5242 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.901 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.862 (Junge-Pankow, Mackay avg)
0.738 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 25.56 L/kg (MCI method)
Log Koc: 1.408 (MCI method)
Koc : 29.54 L/kg (Kow method)
Log Koc: 1.470 (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 = 0.478 (BCF = 3.008 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2056 days (HL = 0.06229 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.911 (BCF = 8.152)
Log BAF Arnot-Gobas method (upper trophic) = 0.911 (BAF = 8.152)
log Kow used: 2.12 (estimated)
Volatilization from Water:
Henry LC: 2.25E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.231E+007 hours (1.763E+006 days)
Half-Life from Model Lake : 4.615E+008 hours (1.923E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.37 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.27 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 0.00114 1.8 1000
Water 27.9 1.44e+003 1000
Soil 72 2.88e+003 1000
Sediment 0.0889 1.3e+004 0
Persistence Time: 1.69e+003 hr