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CAS Number: 27686-84-6
SMILES : Oc(c(O)cc(c1)CC(C(Cc(ccc(O)c2O)c2)C)C)c1
CHEM : 1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis-, (R*,S*)-
MOL FOR: C18 H22 O4
MOL WT : 302.37
------------------------------ 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) = 4.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 465.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.23E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.64E-008 (Modified Grain method)
MP (exp database): 185.5 deg C
Subcooled liquid VP: 5.84E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.79E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.969
log Kow used: 4.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1132 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.32E-019 atm-m3/mole (2.35E-014 Pa-m3/mole)
Group Method: 2.45E-019 atm-m3/mole (2.48E-014 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: 9.848E-012 atm-m3/mole (9.979E-007 Pa-m3/mole)
VP: 1.23E-010 mm Hg (source: MPBPVP)
WS: 4.97 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.64 (KowWin est)
Log Kaw used: -17.023 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.663
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1762
Biowin2 (Non-Linear Model) : 0.9708
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6068 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4332 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0931
Biowin6 (MITI Non-Linear Model): 0.0191
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1480
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): 7.79E-007 Pa (5.84E-009 mm Hg)
Log Koa (Koawin est ): 21.663
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.85
Octanol/air (Koa) model: 1.13E+009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.0846 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.043 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.127E+005 L/kg (MCI method)
Log Koc: 5.616 (MCI method)
Koc : 1.442E+004 L/kg (Kow method)
Log Koc: 4.159 (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 = 2.726 (BCF = 531.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2450 days (HL = 0.005689 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.59)
log Kow used: 4.64 (estimated)
Volatilization from Water:
Henry LC: 2.45E-019 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.155E+015 hours (1.731E+014 days)
Half-Life from Model Lake : 4.533E+016 hours (1.889E+015 days)
Removal In Wastewater Treatment:
Total removal: 63.14 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 62.57 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 1.45e-010 2.09 1000
Water 3.19 900 1000
Soil 48.3 1.8e+003 1000
Sediment 48.5 8.1e+003 0
Persistence Time: 3.41e+003 hr