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CAS Number: 494-23-5
SMILES : CC(C)CC(=O)CC1(CCC(O1)c2cocc2)C
CHEM :
MOL FOR: C15 H22 O3
MOL WT : 250.34
------------------------------ 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) = 3.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 316.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000181 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0241 (Modified Grain method)
Subcooled liquid VP: 0.000801 mm Hg (25 deg C, Mod-Grain method)
: 0.107 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 48.63
log Kow used: 3.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 291.29 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.88E-008 atm-m3/mole (1.91E-003 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: 1.226E-006 atm-m3/mole (1.242E-001 Pa-m3/mole)
VP: 0.000181 mm Hg (source: MPBPVP)
WS: 48.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.14 (KowWin est)
Log Kaw used: -6.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.254
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1039
Biowin2 (Non-Linear Model) : 0.0021
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4027 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3012 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2580
Biowin6 (MITI Non-Linear Model): 0.1594
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9931
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): 0.107 Pa (0.000801 mm Hg)
Log Koa (Koawin est ): 9.254
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E-005
Octanol/air (Koa) model: 0.000441
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00101
Mackay model : 0.00224
Octanol/air (Koa) model: 0.034
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.5682 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.065 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00163 (Junge-Pankow, Mackay avg)
0.034 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1051 L/kg (MCI method)
Log Koc: 3.022 (MCI method)
Koc : 584.7 L/kg (Kow method)
Log Koc: 2.767 (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 = 1.742 (BCF = 55.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9503 days (HL = 0.1121 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.548 (BCF = 35.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.548 (BAF = 35.28)
log Kow used: 3.14 (estimated)
Volatilization from Water:
Henry LC: 1.88E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.928E+004 hours (2053 days)
Half-Life from Model Lake : 5.377E+005 hours (2.24E+004 days)
Removal In Wastewater Treatment:
Total removal: 7.07 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.94 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 0.056 2.13 1000
Water 15.7 900 1000
Soil 83.4 1.8e+003 1000
Sediment 0.915 8.1e+003 0
Persistence Time: 1.27e+003 hr