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CAS Number: 1078-61-1
SMILES : Oc(ccc1CCC(=O)O)c(O)c1
CHEM : BENZENEPROPANOIC ACID, 3,4-DIHYDROXY-
MOL FOR: C9 H10 O4
MOL WT : 182.18
------------------------------ 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) = 1.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 361.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 143.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.22E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.29E-005 (Modified Grain method)
Subcooled liquid VP: 5.13E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000684 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.745e+004
log Kow used: 1.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.0993e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.36E-016 atm-m3/mole (6.44E-011 Pa-m3/mole)
Group Method: 1.31E-016 atm-m3/mole (1.33E-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: 2.061E-012 atm-m3/mole (2.088E-007 Pa-m3/mole)
VP: 3.22E-007 mm Hg (source: MPBPVP)
WS: 3.75E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.33 (KowWin est)
Log Kaw used: -13.585 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.915
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0198
Biowin2 (Non-Linear Model) : 0.9695
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1991 (weeks )
Biowin4 (Primary Survey Model) : 3.9813 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4982
Biowin6 (MITI Non-Linear Model): 0.5108
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8022
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): 0.000684 Pa (5.13E-006 mm Hg)
Log Koa (Koawin est ): 14.915
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00439
Octanol/air (Koa) model: 202
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.137
Mackay model : 0.26
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.8216 E-12 cm3/molecule-sec
Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.146 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.198 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 90.69 L/kg (MCI method)
Log Koc: 1.958 (MCI method)
Koc : 16.79 L/kg (Kow method)
Log Koc: 1.225 (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) = -1.9249 days (HL = 0.01189 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.185 (BCF = 1.531)
Log BAF Arnot-Gobas method (upper trophic) = 0.185 (BAF = 1.531)
log Kow used: 1.33 (estimated)
Volatilization from Water:
Henry LC: 1.31E-016 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.032E+012 hours (2.514E+011 days)
Half-Life from Model Lake : 6.581E+013 hours (2.742E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 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 2.86e-009 4.29 1000
Water 19.7 360 1000
Soil 80.2 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 742 hr