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 Number: 70969-70-9
SMILES : O=C(OCC(CCCC)CC)CC(CC(C)(C)C)C
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 2-ethylhexyl ester
MOL FOR: C17 H34 O2
MOL WT : 270.46
------------------------------ 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) = 6.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00241 (Modified Grain method)
VP (Pa, 25 deg C) : 0.322 (Modified Grain method)
Subcooled liquid VP: 0.00276 mm Hg (25 deg C, Mod-Grain method)
: 0.369 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01947
log Kow used: 6.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.086281 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.26E-003 atm-m3/mole (9.38E+002 Pa-m3/mole)
Group Method: 2.45E-002 atm-m3/mole (2.48E+003 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: 4.405E-002 atm-m3/mole (4.463E+003 Pa-m3/mole)
VP: 0.00241 mm Hg (source: MPBPVP)
WS: 0.0195 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.99 (KowWin est)
Log Kaw used: -0.422 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.412
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7175
Biowin2 (Non-Linear Model) : 0.9667
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8279 (weeks )
Biowin4 (Primary Survey Model) : 3.8021 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5659
Biowin6 (MITI Non-Linear Model): 0.6193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2712
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): 0.368 Pa (0.00276 mm Hg)
Log Koa (Koawin est ): 7.412
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.15E-006
Octanol/air (Koa) model: 6.34E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000294
Mackay model : 0.000652
Octanol/air (Koa) model: 0.000507
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.2798 E-12 cm3/molecule-sec
Half-Life = 0.657 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.884 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000473 (Junge-Pankow, Mackay avg)
0.000507 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7585 L/kg (MCI method)
Log Koc: 3.880 (MCI method)
Koc : 5.32E+004 L/kg (Kow method)
Log Koc: 4.726 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.185E-003 L/mol-sec
Kb Half-Life at pH 8: 2.391 years
Kb Half-Life at pH 7: 23.911 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 4.279 (BCF = 1.902e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1505 days (HL = 1.414 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.285 (BCF = 192.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.546 (BAF = 351.8)
log Kow used: 6.99 (estimated)
Volatilization from Water:
Henry LC: 0.0245 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.717 hours
Half-Life from Model Lake : 156.6 hours (6.526 days)
Removal In Wastewater Treatment:
Total removal: 94.11 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 91.58 percent
Total to Air: 1.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.37 15.8 1000
Water 23 360 1000
Soil 70.1 720 1000
Sediment 3.55 3.24e+003 0
Persistence Time: 315 hr