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CAS Number: 1700-37-4
SMILES : O=Cc1cc(OCc2ccccc2)ccc1
CHEM :
MOL FOR: C14 H12 O2
MOL WT : 212.25
------------------------------ 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) = 3.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 334.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.6E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0088 (Modified Grain method)
Subcooled liquid VP: 0.000299 mm Hg (25 deg C, Mod-Grain method)
: 0.0399 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 38.87
log Kow used: 3.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.726 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.41E-008 atm-m3/mole (6.50E-003 Pa-m3/mole)
Group Method: 2.94E-007 atm-m3/mole (2.98E-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: 4.742E-007 atm-m3/mole (4.805E-002 Pa-m3/mole)
VP: 6.6E-005 mm Hg (source: MPBPVP)
WS: 38.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.50 (KowWin est)
Log Kaw used: -5.582 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.082
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1911
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7163 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8202 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7056
Biowin6 (MITI Non-Linear Model): 0.8055
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4886
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): 0.0399 Pa (0.000299 mm Hg)
Log Koa (Koawin est ): 9.082
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.53E-005
Octanol/air (Koa) model: 0.000296
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00271
Mackay model : 0.00598
Octanol/air (Koa) model: 0.0232
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.3278 E-12 cm3/molecule-sec
Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.349 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00435 (Junge-Pankow, Mackay avg)
0.0232 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 265.8 L/kg (MCI method)
Log Koc: 2.425 (MCI method)
Koc : 487.2 L/kg (Kow method)
Log Koc: 2.688 (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 = 1.976 (BCF = 94.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2267 days (HL = 0.5934 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.154 (BCF = 142.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.154 (BAF = 142.5)
log Kow used: 3.50 (estimated)
Volatilization from Water:
Henry LC: 2.94E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2903 hours (120.9 days)
Half-Life from Model Lake : 3.179E+004 hours (1325 days)
Removal In Wastewater Treatment:
Total removal: 13.04 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.85 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.265 6.7 1000
Water 19.9 900 1000
Soil 79.5 1.8e+003 1000
Sediment 0.301 8.1e+003 0
Persistence Time: 1.04e+003 hr