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: 71617-11-3
SMILES : CCCCCCC(=O)OC(C)(C=C)CCC=C(C)C
CHEM : 3,7-dimethylocta-1,6-dien-3-yl heptanoate
MOL FOR: C17 H30 O2
MOL WT : 266.43
------------------------------ 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) = 6.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000803 (Modified Grain method)
VP (Pa, 25 deg C) : 0.107 (Modified Grain method)
Subcooled liquid VP: 0.00112 mm Hg (25 deg C, Mod-Grain method)
: 0.149 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.02746
log Kow used: 6.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.11384 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.16E-003 atm-m3/mole (7.26E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.025E-002 atm-m3/mole (1.039E+003 Pa-m3/mole)
VP: 0.000803 mm Hg (source: MPBPVP)
WS: 0.0275 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.84 (KowWin est)
Log Kaw used: -0.534 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.374
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7194
Biowin2 (Non-Linear Model) : 0.9685
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8368 (weeks )
Biowin4 (Primary Survey Model) : 3.8079 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7032
Biowin6 (MITI Non-Linear Model): 0.7063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0745
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): 0.149 Pa (0.00112 mm Hg)
Log Koa (Koawin est ): 7.374
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.01E-005
Octanol/air (Koa) model: 5.81E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000725
Mackay model : 0.0016
Octanol/air (Koa) model: 0.000464
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.1125 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.051 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00116 (Junge-Pankow, Mackay avg)
0.000464 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9098 L/kg (MCI method)
Log Koc: 3.959 (MCI method)
Koc : 4.395E+004 L/kg (Kow method)
Log Koc: 4.643 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.391E-002 L/mol-sec
Kb Half-Life at pH 8: 335.569 days
Kb Half-Life at pH 7: 9.187 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.807 (BCF = 641.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4029 days (HL = 2.529 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.625 (BCF = 421.8)
Log BAF Arnot-Gobas method (upper trophic) = 3.088 (BAF = 1225)
log Kow used: 6.84 (estimated)
Volatilization from Water:
Henry LC: 0.00716 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.799 hours
Half-Life from Model Lake : 156.5 hours (6.521 days)
Removal In Wastewater Treatment:
Total removal: 93.88 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.35 percent
Total to Air: 0.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0899 0.489 1000
Water 18.1 360 1000
Soil 78.2 720 1000
Sediment 3.67 3.24e+003 0
Persistence Time: 389 hr