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CAS Number: 118-34-3
SMILES : OC1C(O)C(Oc2c(OC)cc(C=CCO)cc2OC)OC(CO)C1O
CHEM : Syringin
MOL FOR: C17 H24 O9
MOL WT : 372.38
------------------------------ 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) = -1.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 566.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 243.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.13E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 6.84E-014 (Modified Grain method)
Subcooled liquid VP: 1.2E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.6E-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): 4.961e+004
log Kow used: -1.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-019 atm-m3/mole (1.20E-014 Pa-m3/mole)
Group Method: 2.08E-028 atm-m3/mole (2.11E-023 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: 5.067E-021 atm-m3/mole (5.134E-016 Pa-m3/mole)
VP: 5.13E-016 mm Hg (source: MPBPVP)
WS: 4.96E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.22 (KowWin est)
Log Kaw used: -17.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.097
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.4123
Biowin2 (Non-Linear Model) : 0.9987
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9931 (weeks )
Biowin4 (Primary Survey Model) : 4.1794 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1879
Biowin6 (MITI Non-Linear Model): 0.7694
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.5289
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.6E-011 Pa (1.2E-013 mm Hg)
Log Koa (Koawin est ): 16.097
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.88E+005
Octanol/air (Koa) model: 3.07E+003
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 = 316.3720 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 323.9720 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 24.342 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 23.771 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 169.6 L/kg (MCI method)
Log Koc: 2.229 (MCI method)
Koc : 0.281 L/kg (Kow method)
Log Koc: -0.551 (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) = -2.5009 days (HL = 0.003156 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8942)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8942)
log Kow used: -1.22 (estimated)
Volatilization from Water:
Henry LC: 1.18E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.575E+015 hours (3.989E+014 days)
Half-Life from Model Lake : 1.045E+017 hours (4.352E+015 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 2.56e-005 0.675 1000
Water 18.1 360 1000
Soil 81.8 720 1000
Sediment 0.153 3.24e+003 0
Persistence Time: 759 hr