This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 003213-73-8
SMILES : O=C(O)CC(CC(CC1(C)C)C)C1
CHEM : Cyclohexaneacetic acid, 3,3,5-trimethyl-
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 284.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00148 (Modified Grain method)
VP (Pa, 25 deg C) : 0.197 (Modified Grain method)
Subcooled liquid VP: 0.00453 mm Hg (25 deg C, Mod-Grain method)
: 0.603 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 38.25
log Kow used: 4.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 369.61 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.09E-006 atm-m3/mole (3.13E-001 Pa-m3/mole)
Group Method: 1.31E-006 atm-m3/mole (1.33E-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: 9.382E-006 atm-m3/mole (9.506E-001 Pa-m3/mole)
VP: 0.00148 mm Hg (source: MPBPVP)
WS: 38.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.14 (KowWin est)
Log Kaw used: -3.898 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.038
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5486
Biowin2 (Non-Linear Model) : 0.3344
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9444 (weeks )
Biowin4 (Primary Survey Model) : 3.8140 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5474
Biowin6 (MITI Non-Linear Model): 0.4201
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1948
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.604 Pa (0.00453 mm Hg)
Log Koa (Koawin est ): 8.038
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.97E-006
Octanol/air (Koa) model: 2.68E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000179
Mackay model : 0.000397
Octanol/air (Koa) model: 0.00214
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.6677 E-12 cm3/molecule-sec
Half-Life = 0.844 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.132 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000288 (Junge-Pankow, Mackay avg)
0.00214 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 110.8 L/kg (MCI method)
Log Koc: 2.045 (MCI method)
Koc : 279.1 L/kg (Kow method)
Log Koc: 2.446 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4169 days (HL = 2.612 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.791 (BCF = 618.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.793 (BAF = 621.2)
log Kow used: 4.14 (estimated)
Volatilization from Water:
Henry LC: 1.31E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 608.1 hours (25.34 days)
Half-Life from Model Lake : 6748 hours (281.1 days)
Removal In Wastewater Treatment:
Total removal: 36.88 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 36.46 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.59 20.3 1000
Water 27.2 360 1000
Soil 71.1 720 1000
Sediment 0.17 3.24e+003 0
Persistence Time: 458 hr