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CAS Number: 580-72-3
SMILES : COc1c(ccc(c1)CC2COC(=O)C2Cc3cc(c(cc3)O)OC)O
CHEM : (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
MOL FOR: C20 H22 O6
MOL WT : 358.39
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 526.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.69E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 8.93E-011 (Modified Grain method)
Subcooled liquid VP: 9.35E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.25E-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): 50.71
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.955 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.47E-017 atm-m3/mole (4.53E-012 Pa-m3/mole)
Group Method: 2.94E-016 atm-m3/mole (2.98E-011 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: 6.221E-015 atm-m3/mole (6.304E-010 Pa-m3/mole)
VP: 6.69E-013 mm Hg (source: MPBPVP)
WS: 50.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -14.738 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.118
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3559
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3942 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6562 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4919
Biowin6 (MITI Non-Linear Model): 0.2202
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5090
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): 1.25E-008 Pa (9.35E-011 mm Hg)
Log Koa (Koawin est ): 17.118
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 241
Octanol/air (Koa) model: 3.22E+004
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 = 81.8776 E-12 cm3/molecule-sec
Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.568 Hrs
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 : 1.878E+004 L/kg (MCI method)
Log Koc: 4.274 (MCI method)
Koc : 418.3 L/kg (Kow method)
Log Koc: 2.621 (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 = 1.240 (BCF = 17.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5305 days (HL = 0.002948 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.534 (BCF = 3.42)
Log BAF Arnot-Gobas method (upper trophic) = 0.534 (BAF = 3.42)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 2.94E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.77E+012 hours (1.571E+011 days)
Half-Life from Model Lake : 4.113E+013 hours (1.714E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.80 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.70 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 2.76e-005 3.13 1000
Water 9.53 900 1000
Soil 80.2 1.8e+003 1000
Sediment 10.3 8.1e+003 0
Persistence Time: 2.05e+003 hr