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CAS Number: 564-12-5
SMILES : CC1CC(C2C(CCCC2(C1(CCc3ccoc3)O)C)C(=O)OC)O
CHEM :
MOL FOR: C20 H30 O5
MOL WT : 350.46
------------------------------ 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) = 3.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 434.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.87E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.49E-008 (Modified Grain method)
Subcooled liquid VP: 6.71E-009 mm Hg (25 deg C, Mod-Grain method)
: 8.95E-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): 2.953
log Kow used: 3.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.72 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.46E-010 atm-m3/mole (1.48E-005 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: 2.920E-011 atm-m3/mole (2.959E-006 Pa-m3/mole)
VP: 1.87E-010 mm Hg (source: MPBPVP)
WS: 2.95 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.89 (KowWin est)
Log Kaw used: -8.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.114
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6004
Biowin2 (Non-Linear Model) : 0.5891
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2258 (months )
Biowin4 (Primary Survey Model) : 3.3251 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4579
Biowin6 (MITI Non-Linear Model): 0.1005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4708
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): 8.95E-007 Pa (6.71E-009 mm Hg)
Log Koa (Koawin est ): 12.114
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.35
Octanol/air (Koa) model: 0.319
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992
Mackay model : 0.996
Octanol/air (Koa) model: 0.962
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 136.4952 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.940 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.994 (Junge-Pankow, Mackay avg)
0.962 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 683.4 L/kg (MCI method)
Log Koc: 2.835 (MCI method)
Koc : 154.3 L/kg (Kow method)
Log Koc: 2.188 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec
Kb Half-Life at pH 8: 1.813 years
Kb Half-Life at pH 7: 18.126 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.231 (BCF = 170.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5340 days (HL = 0.2924 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.033 (BCF = 107.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.033 (BAF = 107.8)
log Kow used: 3.89 (estimated)
Volatilization from Water:
Henry LC: 1.46E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.507E+006 hours (3.128E+005 days)
Half-Life from Model Lake : 8.19E+007 hours (3.412E+006 days)
Removal In Wastewater Treatment:
Total removal: 25.31 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 25.02 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 0.0347 1.88 1000
Water 13.2 1.44e+003 1000
Soil 86.2 2.88e+003 1000
Sediment 0.565 1.3e+004 0
Persistence Time: 1.87e+003 hr