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CAS Number: 349112-31-8
SMILES : CC1C(C(C(C(O1)OC(C)(C)C2CCC3(CCCC(=C3C2)C)C)O)O)O
CHEM :
MOL FOR: C21 H36 O5
MOL WT : 368.52
------------------------------ 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) = 4.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 473.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.01E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.68E-010 (Modified Grain method)
Subcooled liquid VP: 1.41E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.88E-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): 0.8128
log Kow used: 4.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5978.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.36E-012 atm-m3/mole (5.44E-007 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: 1.199E-012 atm-m3/mole (1.215E-007 Pa-m3/mole)
VP: 2.01E-012 mm Hg (source: MPBPVP)
WS: 0.813 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.41 (KowWin est)
Log Kaw used: -9.659 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.069
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0143
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4231 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3780 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4325
Biowin6 (MITI Non-Linear Model): 0.0224
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8298
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): 1.88E-008 Pa (1.41E-010 mm Hg)
Log Koa (Koawin est ): 14.069
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 160
Octanol/air (Koa) model: 28.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 184.1721 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.697 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 317.7 L/kg (MCI method)
Log Koc: 2.502 (MCI method)
Koc : 229.3 L/kg (Kow method)
Log Koc: 2.360 (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 = 2.579 (BCF = 379.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5729 days (HL = 3.74 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.990 (BCF = 977.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.998 (BAF = 994.7)
log Kow used: 4.41 (estimated)
Volatilization from Water:
Henry LC: 5.36E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.097E+008 hours (8.737E+006 days)
Half-Life from Model Lake : 2.288E+009 hours (9.531E+007 days)
Removal In Wastewater Treatment:
Total removal: 51.22 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 50.73 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 0.0178 0.406 1000
Water 19.6 900 1000
Soil 80.1 1.8e+003 1000
Sediment 0.349 8.1e+003 0
Persistence Time: 1.04e+003 hr