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CAS Number: 74912-37-1
SMILES : CC(C)C(CC=C(C)C)COC(=O)C
CHEM : (5-methyl-2-propan-2-ylhex-4-enyl) acetate
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 4.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 226.50 (Adapted Stein & Brown method)
Melting Pt (deg C): -18.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0938 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.57
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.255 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-003 atm-m3/mole (2.36E+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: 3.725E-003 atm-m3/mole (3.775E+002 Pa-m3/mole)
VP: 0.0938 mm Hg (source: MPBPVP)
WS: 6.57 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.49 (KowWin est)
Log Kaw used: -1.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.511
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8273
Biowin2 (Non-Linear Model) : 0.9862
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9011 (weeks )
Biowin4 (Primary Survey Model) : 3.7906 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4716
Biowin6 (MITI Non-Linear Model): 0.5080
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2568
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): 11.7 Pa (0.088 mm Hg)
Log Koa (Koawin est ): 5.511
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.56E-007
Octanol/air (Koa) model: 7.96E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.24E-006
Mackay model : 2.05E-005
Octanol/air (Koa) model: 6.37E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.5319 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.330 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.48E-005 (Junge-Pankow, Mackay avg)
6.37E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 451.9 L/kg (MCI method)
Log Koc: 2.655 (MCI method)
Koc : 2203 L/kg (Kow method)
Log Koc: 3.343 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec
Kb Half-Life at pH 8: 121.782 days
Kb Half-Life at pH 7: 3.334 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.628 (BCF = 424.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4367 days (HL = 0.3658 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.171 (BCF = 148.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.171 (BAF = 148.3)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 0.000829 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.432 hours
Half-Life from Model Lake : 144.6 hours (6.025 days)
Removal In Wastewater Treatment:
Total removal: 63.29 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 51.03 percent
Total to Air: 11.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.123 0.516 1000
Water 21.2 360 1000
Soil 78.3 720 1000
Sediment 0.383 3.24e+003 0
Persistence Time: 329 hr