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CAS Number: 93917-67-0
SMILES : CC(=O)OCCCC1(CCCC(C1)(C)C)C
CHEM : 3-(1,3,3-trimethylcyclohexyl)propyl acetate
MOL FOR: C14 H26 O2
MOL WT : 226.36
------------------------------ 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) = 5.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.8 (Modified Grain method)
Subcooled liquid VP: 0.0113 mm Hg (25 deg C, Mod-Grain method)
: 1.51 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.7188
log Kow used: 5.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3912 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.74E-003 atm-m3/mole (1.77E+002 Pa-m3/mole)
Group Method: 8.29E-004 atm-m3/mole (8.40E+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: 2.486E-003 atm-m3/mole (2.519E+002 Pa-m3/mole)
VP: 0.006 mm Hg (source: MPBPVP)
WS: 0.719 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.44 (KowWin est)
Log Kaw used: -1.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.588
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4461
Biowin2 (Non-Linear Model) : 0.6053
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4149 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4432 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7465
Biowin6 (MITI Non-Linear Model): 0.8245
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3809
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): 1.51 Pa (0.0113 mm Hg)
Log Koa (Koawin est ): 6.588
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.99E-006
Octanol/air (Koa) model: 9.51E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.19E-005
Mackay model : 0.000159
Octanol/air (Koa) model: 7.6E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.8604 E-12 cm3/molecule-sec
Half-Life = 0.985 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.818 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000116 (Junge-Pankow, Mackay avg)
7.6E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1332 L/kg (MCI method)
Log Koc: 3.124 (MCI method)
Koc : 7388 L/kg (Kow method)
Log Koc: 3.869 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec
Kb Half-Life at pH 8: 78.232 days
Kb Half-Life at pH 7: 2.142 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.257 (BCF = 1806 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3648 days (HL = 0.4317 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.239 (BCF = 173.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.240 (BAF = 173.7)
log Kow used: 5.44 (estimated)
Volatilization from Water:
Henry LC: 0.000829 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.598 hours
Half-Life from Model Lake : 154.5 hours (6.437 days)
Removal In Wastewater Treatment:
Total removal: 88.10 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 85.10 percent
Total to Air: 2.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.88 23.6 1000
Water 11.8 900 1000
Soil 85.4 1.8e+003 1000
Sediment 0.869 8.1e+003 0
Persistence Time: 783 hr