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CAS Number: 34212-59-4
SMILES : CC1CCC(C(C1)OC(=O)CCC(=O)OC2CC(CCC2C(C)C)C)C(C)C
CHEM :
MOL FOR: C24 H42 O4
MOL WT : 394.60
------------------------------ 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) = 8.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 399.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.16E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00109 (Modified Grain method)
Subcooled liquid VP: 8.65E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00115 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002083
log Kow used: 8.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0060537 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.77E-005 atm-m3/mole (1.79E+000 Pa-m3/mole)
Group Method: 3.22E-006 atm-m3/mole (3.27E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.034E-002 atm-m3/mole (2.061E+003 Pa-m3/mole)
VP: 8.16E-006 mm Hg (source: MPBPVP)
WS: 0.000208 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.43 (KowWin est)
Log Kaw used: -3.140 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.570
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9080
Biowin2 (Non-Linear Model) : 0.9962
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6076 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7363 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4187
Biowin6 (MITI Non-Linear Model): 0.0721
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0607
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): 0.00115 Pa (8.65E-006 mm Hg)
Log Koa (Koawin est ): 11.570
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0026
Octanol/air (Koa) model: 0.0912
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0859
Mackay model : 0.172
Octanol/air (Koa) model: 0.879
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.4489 E-12 cm3/molecule-sec
Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.427 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.129 (Junge-Pankow, Mackay avg)
0.879 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.416E+004 L/kg (MCI method)
Log Koc: 4.870 (MCI method)
Koc : 2.863E+005 L/kg (Kow method)
Log Koc: 5.457 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.227E-002 L/mol-sec
Kb Half-Life at pH 8: 0.986 years
Kb Half-Life at pH 7: 9.862 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.422 (BCF = 2645 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3111 days (HL = 2.047 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.193 (BCF = 15.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.100 (BAF = 125.9)
log Kow used: 8.43 (estimated)
Volatilization from Water:
Henry LC: 3.22E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 363.2 hours (15.13 days)
Half-Life from Model Lake : 4129 hours (172 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.255 6.85 1000
Water 16.4 900 1000
Soil 78.4 1.8e+003 1000
Sediment 4.98 8.1e+003 0
Persistence Time: 1.13e+003 hr