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CAS Number: 141897-12-3
SMILES : CC(C=CC1(C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)O)O
CHEM :
MOL FOR: C19 H34 O9
MOL WT : 406.48
------------------------------ 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) = -1.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 585.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 252.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.03E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.2E-014 (Modified Grain method)
Subcooled liquid VP: 2.71E-014 mm Hg (25 deg C, Mod-Grain method)
: 3.61E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.863e+004
log Kow used: -1.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.86E-018 atm-m3/mole (8.97E-013 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: 4.897E-022 atm-m3/mole (4.962E-017 Pa-m3/mole)
VP: 9.03E-017 mm Hg (source: MPBPVP)
WS: 9.86E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.81 (KowWin est)
Log Kaw used: -15.441 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.631
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1012
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4471 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4287 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6412
Biowin6 (MITI Non-Linear Model): 0.0454
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6258
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): 3.61E-012 Pa (2.71E-014 mm Hg)
Log Koa (Koawin est ): 13.631
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E+005
Octanol/air (Koa) model: 10.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 150.3467 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 157.9467 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.854 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.813 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 740.2 L/kg (MCI method)
Log Koc: 2.869 (MCI method)
Koc : 0.08315 L/kg (Kow method)
Log Koc: -1.080 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1069 days (HL = 0.0007818 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: -1.81 (estimated)
Volatilization from Water:
Henry LC: 8.86E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.332E+014 hours (5.551E+012 days)
Half-Life from Model Lake : 1.453E+015 hours (6.056E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.00353 1.65 1000
Water 12.4 900 1000
Soil 87.1 1.8e+003 1000
Sediment 0.506 8.1e+003 0
Persistence Time: 1.75e+003 hr