This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 1050517-23-1
SMILES : Cc1c(c(c2CCC(Oc2c1C)(C)CC3C(C(C(C(O3)CO)O)O)O)C)O
CHEM :
MOL FOR: C20 H30 O7
MOL WT : 382.46
------------------------------ 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) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 564.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 242.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.09E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 8.12E-014 (Modified Grain method)
Subcooled liquid VP: 1.39E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.85E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 120.9
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.7028e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-019 atm-m3/mole (2.46E-014 Pa-m3/mole)
Group Method: 5.48E-029 atm-m3/mole (5.55E-024 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.535E-018 atm-m3/mole (2.569E-013 Pa-m3/mole)
VP: 6.09E-016 mm Hg (source: MPBPVP)
WS: 121 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -17.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.453
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1355
Biowin2 (Non-Linear Model) : 0.9139
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4719 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4933 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7973
Biowin6 (MITI Non-Linear Model): 0.2439
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1531
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): 1.85E-011 Pa (1.39E-013 mm Hg)
Log Koa (Koawin est ): 19.453
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62E+005
Octanol/air (Koa) model: 6.97E+006
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 = 281.4205 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.365 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 760.2 L/kg (MCI method)
Log Koc: 2.881 (MCI method)
Koc : 38.86 L/kg (Kow method)
Log Koc: 1.590 (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 = 1.027 (BCF = 10.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2383 days (HL = 0.005777 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.551 (BCF = 3.553)
Log BAF Arnot-Gobas method (upper trophic) = 0.551 (BAF = 3.553)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 2.43E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.712E+015 hours (1.963E+014 days)
Half-Life from Model Lake : 5.14E+016 hours (2.142E+015 days)
Removal In Wastewater Treatment:
Total removal: 2.96 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.86 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 1.9e-005 0.912 1000
Water 12 900 1000
Soil 87.4 1.8e+003 1000
Sediment 0.506 8.1e+003 0
Persistence Time: 1.82e+003 hr