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CAS Number: 72934-05-5
SMILES : CCCCCCCC(=O)OCCC(C)CCC=C(C)C
CHEM : 3,7-dimethyloct-6-enyl octanoate
MOL FOR: C18 H34 O2
MOL WT : 282.47
------------------------------ 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) = 7.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 330.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 36.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000308 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0411 (Modified Grain method)
Subcooled liquid VP: 0.00039 mm Hg (25 deg C, Mod-Grain method)
: 0.052 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.006017
log Kow used: 7.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.023064 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-002 atm-m3/mole (1.29E+003 Pa-m3/mole)
Group Method: 5.48E-003 atm-m3/mole (5.55E+002 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: 1.903E-002 atm-m3/mole (1.928E+003 Pa-m3/mole)
VP: 0.000308 mm Hg (source: MPBPVP)
WS: 0.00602 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.51 (KowWin est)
Log Kaw used: -0.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.791
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8957
Biowin2 (Non-Linear Model) : 0.9928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0135 (weeks )
Biowin4 (Primary Survey Model) : 3.9382 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6668
Biowin6 (MITI Non-Linear Model): 0.7537
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3924
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): 0.052 Pa (0.00039 mm Hg)
Log Koa (Koawin est ): 7.791
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.77E-005
Octanol/air (Koa) model: 1.52E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00208
Mackay model : 0.00459
Octanol/air (Koa) model: 0.00121
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.4118 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.241 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):
0.00334 (Junge-Pankow, Mackay avg)
0.00121 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.929E+004 L/kg (MCI method)
Log Koc: 4.285 (MCI method)
Koc : 1.032E+005 L/kg (Kow method)
Log Koc: 5.014 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
Kb Half-Life at pH 8: 150.863 days
Kb Half-Life at pH 7: 4.130 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.279 (BCF = 1901 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4494 days (HL = 2.814 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.175 (BCF = 149.6)
Log BAF Arnot-Gobas method (upper trophic) = 3.077 (BAF = 1195)
log Kow used: 7.51 (estimated)
Volatilization from Water:
Henry LC: 0.00548 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.895 hours
Half-Life from Model Lake : 161.6 hours (6.733 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.09 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0716 0.509 1000
Water 19.8 360 1000
Soil 75.8 720 1000
Sediment 4.31 3.24e+003 0
Persistence Time: 435 hr