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CAS Number: 141773-73-1
SMILES : CCC(=O)OCC(C)(C)OC(C)C1CCCC(C1)(C)C
CHEM : [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl]propanoate
MOL FOR: C17 H32 O3
MOL WT : 284.44
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 311.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000327 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0436 (Modified Grain method)
Subcooled liquid VP: 0.00104 mm Hg (25 deg C, Mod-Grain method)
: 0.138 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2975
log Kow used: 5.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.395 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.60E-005 atm-m3/mole (3.65E+000 Pa-m3/mole)
Group Method: 4.45E-006 atm-m3/mole (4.51E-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: 4.114E-004 atm-m3/mole (4.168E+001 Pa-m3/mole)
VP: 0.000327 mm Hg (source: MPBPVP)
WS: 0.297 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.51 (KowWin est)
Log Kaw used: -2.832 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.342
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0711
Biowin2 (Non-Linear Model) : 0.0213
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2779 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3497 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4883
Biowin6 (MITI Non-Linear Model): 0.2981
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9497
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): 0.139 Pa (0.00104 mm Hg)
Log Koa (Koawin est ): 8.342
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E-005
Octanol/air (Koa) model: 5.4E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000781
Mackay model : 0.00173
Octanol/air (Koa) model: 0.0043
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.9592 E-12 cm3/molecule-sec
Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.146 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00125 (Junge-Pankow, Mackay avg)
0.0043 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1590 L/kg (MCI method)
Log Koc: 3.201 (MCI method)
Koc : 6556 L/kg (Kow method)
Log Koc: 3.817 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.374E-002 L/mol-sec
Kb Half-Life at pH 8: 237.784 days
Kb Half-Life at pH 7: 6.510 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.303 (BCF = 2008 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2282 days (HL = 0.5913 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.369 (BCF = 233.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.372 (BAF = 235.4)
log Kow used: 5.51 (estimated)
Volatilization from Water:
Henry LC: 4.45E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 223.6 hours (9.317 days)
Half-Life from Model Lake : 2581 hours (107.5 days)
Removal In Wastewater Treatment:
Total removal: 88.41 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.65 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.342 8.29 1000
Water 17.6 900 1000
Soil 80.5 1.8e+003 1000
Sediment 1.55 8.1e+003 0
Persistence Time: 1.06e+003 hr