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CAS Number: 139328-80-6
SMILES : CCCCC=CCCCCCCCCCC=C1C(C(=C)OC1(=O))O
CHEM :
MOL FOR: C21 H34 O3
MOL WT : 334.50
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 6.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 460.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.06E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07E-008 (Modified Grain method)
Subcooled liquid VP: 2.85E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.8E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1691
log Kow used: 6.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.022631 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-006 atm-m3/mole (1.35E-001 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: 2.098E-010 atm-m3/mole (2.126E-005 Pa-m3/mole)
VP: 8.06E-011 mm Hg (source: MPBPVP)
WS: 0.169 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.05 (KowWin est)
Log Kaw used: -4.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.315
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0296
Biowin2 (Non-Linear Model) : 0.9950
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0585 (weeks )
Biowin4 (Primary Survey Model) : 3.9926 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8587
Biowin6 (MITI Non-Linear Model): 0.8184
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7271
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): 3.8E-007 Pa (2.85E-009 mm Hg)
Log Koa (Koawin est ): 10.315
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.89
Octanol/air (Koa) model: 0.00507
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.998
Octanol/air (Koa) model: 0.289
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 158.7675 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 166.3676 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.808 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.771 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 21.531250 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 28.531250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.277 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.964 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
0.289 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.162E+004 L/kg (MCI method)
Log Koc: 4.065 (MCI method)
Koc : 6230 L/kg (Kow method)
Log Koc: 3.794 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.285 (BCF = 192.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2810 days (HL = 0.5235 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.255 (BCF = 179.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.262 (BAF = 182.8)
log Kow used: 6.05 (estimated)
Volatilization from Water:
Henry LC: 1.33E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 807 hours (33.62 days)
Half-Life from Model Lake : 8957 hours (373.2 days)
Removal In Wastewater Treatment:
Total removal: 92.36 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.59 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0659 0.714 1000
Water 22.1 360 1000
Soil 70.6 720 1000
Sediment 7.21 3.24e+003 0
Persistence Time: 503 hr