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CAS Num: 056001-43-5
SMILES : O=C(OC(C=C)(CCC=C(CCC=C(C)C)C)C)C
CHEM : 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, acetate, [S-(Z)]-
MOL FOR: C17 H28 O2
MOL WT : 264.41
------------------------------ 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) = 6.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 310.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00109 (Modified Grain method)
VP (Pa, 25 deg C) : 0.146 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.03852
log Kow used: 6.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.41075 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 : 7.44E-003 atm-m3/mole (7.54E+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: 9.845E-003 atm-m3/mole (9.975E+002 Pa-m3/mole)
VP: 0.00109 mm Hg (source: MPBPVP)
WS: 0.0385 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.68 (KowWin est)
Log Kaw used: -0.517 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.197
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6119
Biowin2 (Non-Linear Model) : 0.8335
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5429 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5418 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5675
Biowin6 (MITI Non-Linear Model): 0.4244
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0122
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): 0.145 Pa (0.00109 mm Hg)
Log Koa (Koawin est ): 7.197
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-005
Octanol/air (Koa) model: 3.86E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000745
Mackay model : 0.00165
Octanol/air (Koa) model: 0.000309
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.5770 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.624 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.150 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0012 (Junge-Pankow, Mackay avg)
0.000309 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7652 L/kg (MCI method)
Log Koc: 3.884 (MCI method)
Koc : 3.584E+004 L/kg (Kow method)
Log Koc: 4.554 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec
Kb Half-Life at pH 8: 174.013 days
Kb Half-Life at pH 7: 4.764 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 4.077 (BCF = 1.193e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5965 days (HL = 3.949 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.898 (BCF = 790.6)
Log BAF Arnot-Gobas method (upper trophic) = 3.521 (BAF = 3317)
log Kow used: 6.68 (estimated)
Volatilization from Water:
Henry LC: 0.00744 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.787 hours
Half-Life from Model Lake : 155.8 hours (6.493 days)
Removal In Wastewater Treatment:
Total removal: 93.82 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 91.92 percent
Total to Air: 1.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0305 0.254 1000
Water 12.3 900 1000
Soil 83.3 1.8e+003 1000
Sediment 4.41 8.1e+003 0
Persistence Time: 726 hr