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CAS Num: 000495-76-1
SMILES : O(c(c(O1)cc(c2)CO)c2)C1
CHEM : 1,3-Benzodioxole-5-methanol
MOL FOR: C8 H8 O3
MOL WT : 152.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.14
Log Kow (Exper. database match) = 1.05
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 277.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000288 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0384 (Modified Grain method)
MP (exp database): 58 deg C
BP (exp database): 157 @ 16 mm Hg deg C
Subcooled liquid VP: 0.000583 mm Hg (25 deg C, Mod-Grain method)
: 0.0777 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.047e+004
log Kow used: 1.05 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3708 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.53E-010 atm-m3/mole (2.56E-005 Pa-m3/mole)
Group Method: 6.14E-007 atm-m3/mole (6.23E-002 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: 1.892E-009 atm-m3/mole (1.917E-004 Pa-m3/mole)
VP: 0.000288 mm Hg (source: MPBPVP)
WS: 3.05E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.05 (exp database)
Log Kaw used: -7.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.035
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0977
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9067 (weeks )
Biowin4 (Primary Survey Model) : 3.9119 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7998
Biowin6 (MITI Non-Linear Model): 0.9051
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9112
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): 0.0777 Pa (0.000583 mm Hg)
Log Koa (Koawin est ): 9.035
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.86E-005
Octanol/air (Koa) model: 0.000266
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00139
Mackay model : 0.00308
Octanol/air (Koa) model: 0.0208
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.8179 E-12 cm3/molecule-sec
Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.477 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00224 (Junge-Pankow, Mackay avg)
0.0208 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 16.08 L/kg (Kow method)
Log Koc: 1.206 (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 v3.00):
Log BCF from regression-based method = 0.104 (BCF = 1.271 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1762 days (HL = 0.06665 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.241 (BCF = 1.74)
Log BAF Arnot-Gobas method (upper trophic) = 0.241 (BAF = 1.74)
log Kow used: 1.05 (expkow database)
Volatilization from Water:
Henry LC: 6.14E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1177 hours (49.06 days)
Half-Life from Model Lake : 1.295E+004 hours (539.5 days)
Removal In Wastewater Treatment:
Total removal: 1.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.605 4.95 1000
Water 39.6 360 1000
Soil 59.7 720 1000
Sediment 0.0892 3.24e+003 0
Persistence Time: 379 hr