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CAS Number: 153660-18-5
SMILES : CC(C)c1c(c2c(c(c1)C(=O))C3(CCCC(C3C(=O)O2)(C)C)C(=O))O
CHEM :
MOL FOR: C20 H24 O5
MOL WT : 344.41
------------------------------ 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) = 2.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 494.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.28E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 7.03E-009 (Modified Grain method)
Subcooled liquid VP: 4.89E-009 mm Hg (25 deg C, Mod-Grain method)
: 6.52E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 92.26
log Kow used: 2.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.194 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Phenols
Aldehydes (Poly)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.54E-014 atm-m3/mole (3.58E-009 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: 2.593E-013 atm-m3/mole (2.628E-008 Pa-m3/mole)
VP: 5.28E-011 mm Hg (source: MPBPVP)
WS: 92.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.86 (KowWin est)
Log Kaw used: -11.839 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.699
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1296
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1802 (months )
Biowin4 (Primary Survey Model) : 3.6374 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1252
Biowin6 (MITI Non-Linear Model): 0.9450
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1503
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): 6.52E-007 Pa (4.89E-009 mm Hg)
Log Koa (Koawin est ): 14.699
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.6
Octanol/air (Koa) model: 123
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.5770 E-12 cm3/molecule-sec
Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.441 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 123.5 L/kg (MCI method)
Log Koc: 2.092 (MCI method)
Koc : 141.2 L/kg (Kow method)
Log Koc: 2.150 (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 = 1.553 (BCF = 35.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5459 days (HL = 0.02845 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.012 (BCF = 10.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.012 (BAF = 10.28)
log Kow used: 2.86 (estimated)
Volatilization from Water:
Henry LC: 3.54E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.069E+010 hours (1.279E+009 days)
Half-Life from Model Lake : 3.348E+011 hours (1.395E+010 days)
Removal In Wastewater Treatment:
Total removal: 4.66 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.55 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 5.17e-005 4.88 1000
Water 14.9 1.44e+003 1000
Soil 84.9 2.88e+003 1000
Sediment 0.123 1.3e+004 0
Persistence Time: 2.35e+003 hr