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CAS Number: 139039-72-8
SMILES : OC(C)(C)C(O)CCC(=CCCC(=CCCC1(C(C(=C(CO)CO)CCC1C)CCCO)C)C)CO
CHEM :
MOL FOR: C30 H54 O6
MOL WT : 510.76
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 671.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 292.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.32E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 4.43E-018 (Modified Grain method)
Subcooled liquid VP: 3.14E-017 mm Hg (25 deg C, Mod-Grain method)
: 4.19E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.008013
log Kow used: 5.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 84.089 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.80E-010 atm-m3/mole (3.85E-005 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: 2.784E-018 atm-m3/mole (2.821E-013 Pa-m3/mole)
VP: 3.32E-020 mm Hg (source: MPBPVP)
WS: 0.00801 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.72 (KowWin est)
Log Kaw used: -7.809 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.529
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9302
Biowin2 (Non-Linear Model) : 0.1089
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4461 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7546
Biowin6 (MITI Non-Linear Model): 0.2732
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2714
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): 4.19E-015 Pa (3.14E-017 mm Hg)
Log Koa (Koawin est ): 13.529
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.17E+008
Octanol/air (Koa) model: 8.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 350.3879 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.979 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 206.000000 E-17 cm3/molecule-sec
Half-Life = 0.006 Days (at 7E11 mol/cm3)
Half-Life = 8.011 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.215E+006 L/kg (MCI method)
Log Koc: 6.793 (MCI method)
Koc : 1846 L/kg (Kow method)
Log Koc: 3.266 (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 = 2.065 (BCF = 116 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2545 days (HL = 0.5565 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.328 (BCF = 212.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.331 (BAF = 214.5)
log Kow used: 5.72 (estimated)
Volatilization from Water:
Henry LC: 3.8E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.482E+006 hours (1.451E+005 days)
Half-Life from Model Lake : 3.799E+007 hours (1.583E+006 days)
Removal In Wastewater Treatment:
Total removal: 90.50 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.74 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 0.00175 0.113 1000
Water 1.95 900 1000
Soil 28.2 1.8e+003 1000
Sediment 69.9 8.1e+003 0
Persistence Time: 3.08e+003 hr