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CAS Number: 41756-46-1
SMILES : CC(=O)OCC1CC23CCC4C(CCCC4(C2CCC1C3)C)(C)C=O
CHEM :
MOL FOR: C22 H34 O3
MOL WT : 346.51
------------------------------ 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) = 5.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 396.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 147.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.62E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.5E-005 (Modified Grain method)
Subcooled liquid VP: 9.88E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00132 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.07695
log Kow used: 5.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.14011 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E-006 atm-m3/mole (1.01E-001 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: 3.330E-006 atm-m3/mole (3.374E-001 Pa-m3/mole)
VP: 5.62E-007 mm Hg (source: MPBPVP)
WS: 0.077 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.77 (KowWin est)
Log Kaw used: -4.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.158
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4896
Biowin2 (Non-Linear Model) : 0.9849
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9596 (months )
Biowin4 (Primary Survey Model) : 3.3131 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9172
Biowin6 (MITI Non-Linear Model): 0.7326
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0072
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): 0.00132 Pa (9.88E-006 mm Hg)
Log Koa (Koawin est ): 10.158
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00228
Octanol/air (Koa) model: 0.00353
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.076
Mackay model : 0.154
Octanol/air (Koa) model: 0.22
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.7829 E-12 cm3/molecule-sec
Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.221 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.115 (Junge-Pankow, Mackay avg)
0.22 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7321 L/kg (MCI method)
Log Koc: 3.865 (MCI method)
Koc : 6634 L/kg (Kow method)
Log Koc: 3.822 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.778E-002 L/mol-sec
Kb Half-Life at pH 8: 118.354 days
Kb Half-Life at pH 7: 3.240 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.474 (BCF = 2975 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4771 days (HL = 3 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.032 (BCF = 1077)
Log BAF Arnot-Gobas method (upper trophic) = 3.132 (BAF = 1354)
log Kow used: 5.77 (estimated)
Volatilization from Water:
Henry LC: 1E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1092 hours (45.49 days)
Half-Life from Model Lake : 1.207E+004 hours (502.8 days)
Removal In Wastewater Treatment:
Total removal: 90.87 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.11 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 0.112 4.44 1000
Water 12.6 1.44e+003 1000
Soil 80.6 2.88e+003 1000
Sediment 6.74 1.3e+004 0
Persistence Time: 1.75e+003 hr