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: 63223-86-9
SMILES : CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)
O)O)O)C)O)C)O)C
CHEM :
MOL FOR: C36 H62 O9
MOL WT : 638.89
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 768.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 338.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.3E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 4.4E-022 (Modified Grain method)
Subcooled liquid VP: 1.19E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.59E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.07331
log Kow used: 3.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32324 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-016 atm-m3/mole (1.12E-011 Pa-m3/mole)
Group Method: 6.14E-038 atm-m3/mole (6.23E-033 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: 3.784E-023 atm-m3/mole (3.834E-018 Pa-m3/mole)
VP: 3.3E-024 mm Hg (source: MPBPVP)
WS: 0.0733 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.61 (KowWin est)
Log Kaw used: -14.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.953
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2186
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6692 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9160 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5447
Biowin6 (MITI Non-Linear Model): 0.0011
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4318
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): 1.59E-018 Pa (1.19E-020 mm Hg)
Log Koa (Koawin est ): 17.953
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E+012
Octanol/air (Koa) model: 2.2E+005
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 = 219.0737 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.586 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
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 : 1.101E+007 L/kg (MCI method)
Log Koc: 7.042 (MCI method)
Koc : 82.76 L/kg (Kow method)
Log Koc: 1.918 (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 = 2.051 (BCF = 112.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2493 days (HL = 0.5633 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.185 (BCF = 153.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.185 (BAF = 153.2)
log Kow used: 3.61 (estimated)
Volatilization from Water:
Henry LC: 1.11E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.333E+013 hours (5.555E+011 days)
Half-Life from Model Lake : 1.454E+014 hours (6.06E+012 days)
Removal In Wastewater Treatment:
Total removal: 15.79 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 15.58 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 0.00181 0.414 1000
Water 0.735 4.32e+003 1000
Soil 39.3 8.64e+003 1000
Sediment 59.9 3.89e+004 0
Persistence Time: 1.07e+004 hr