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CAS Number: 203300-23-6
SMILES : CC(C)CCCCCCCCCCCCCCCC1=C(C=COC1(=O))O
CHEM :
MOL FOR: C23 H40 O3
MOL WT : 364.57
------------------------------ 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) = 7.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 492.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.57E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 7.43E-010 (Modified Grain method)
Subcooled liquid VP: 3.12E-010 mm Hg (25 deg C, Mod-Grain method)
: 4.15E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001363
log Kow used: 7.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0349e-005 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 : 1.73E-005 atm-m3/mole (1.75E+000 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: 1.960E-009 atm-m3/mole (1.986E-004 Pa-m3/mole)
VP: 5.57E-012 mm Hg (source: MPBPVP)
WS: 0.00136 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.69 (KowWin est)
Log Kaw used: -3.150 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.840
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9069
Biowin2 (Non-Linear Model) : 0.9539
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6937 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6802 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8362
Biowin6 (MITI Non-Linear Model): 0.8687
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0585
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): 4.16E-008 Pa (3.12E-010 mm Hg)
Log Koa (Koawin est ): 10.840
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 72.1
Octanol/air (Koa) model: 0.017
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.576
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 114.7923 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.118 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.576 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.614E+004 L/kg (MCI method)
Log Koc: 4.558 (MCI method)
Koc : 5.031E+004 L/kg (Kow method)
Log Koc: 4.702 (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 = 3.188 (BCF = 1543 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0704 days (HL = 0.8503 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.507 (BCF = 32.12)
Log BAF Arnot-Gobas method (upper trophic) = 1.771 (BAF = 58.99)
log Kow used: 7.69 (estimated)
Volatilization from Water:
Henry LC: 1.73E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 66.57 hours (2.774 days)
Half-Life from Model Lake : 886.3 hours (36.93 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.22 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 0.0589 1.57 1000
Water 14.8 900 1000
Soil 76 1.8e+003 1000
Sediment 9.1 8.1e+003 0
Persistence Time: 1.2e+003 hr